WCV

cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone

Created:	2020-10-14
Last modified:	2020-12-09

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1 entries where WCV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of WCV

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Chemical Component Summary
Name	cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
Systematic Name (OpenEye OEToolkits)	cyclopropyl-[7-[[2-(prop-2-ynylamino)pyrimidin-4-yl]amino]-3,4-dihydro-2~{H}-quinolin-1-yl]methanone
Formula	C₂₀ H₂₁ N₅ O
Molecular Weight	347.414
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O
SMILES	CACTVS	3.385	O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23
SMILES	OpenEye OEToolkits	2.0.7	C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4
Canonical SMILES	CACTVS	3.385	O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4
InChI	InChI	1.03	InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)
InChIKey	InChI	1.03	TYUMRZZIYHHWOL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155289407

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.