027

7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one

Created:	2010-11-09
Last modified:	2011-06-04

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1 entries where 027 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	11

2D diagram of 027

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Chemical Component Summary
Name	7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-yl-phthalazin-1-one
Formula	C₂₀ H₂₇ N₇ O
Molecular Weight	381.475
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4N(N=C(Nc1nnc(c1)C)c3ccc(N2CCN(C)CC2)cc34)C(C)C
SMILES	CACTVS	3.370	CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C
Canonical SMILES	CACTVS	3.370	CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C
InChI	InChI	1.03	InChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)
InChIKey	InChI	1.03	VLOGKAVNBJBYON-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11545405
ChEMBL	CHEMBL470736

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.