C5N Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API C5N

~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

Created:	2016-12-22
Last modified:	2017-07-26

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2 entries where C5N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	83
Chiral Atom Count	0
Bond Count	88
Aromatic Bond Count	23

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Chemical Component Summary
Name	~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
Formula	C33 H40 N8 O2
Molecular Weight	580.723
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
SMILES	OpenEye OEToolkits	2.0.6	CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC3)CC
Canonical SMILES	CACTVS	3.385	CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC3)CC
InChI	InChI	1.03	InChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)
InChIKey	InChI	1.03	DHKBTAOKHPQHKT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44537856

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