WFD

1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one

Created:	2020-10-26
Last modified:	2024-09-27

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1 entries where WFD is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	0
Bond Count	74
Aromatic Bond Count	17

2D diagram of WFD

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Chemical Component Summary
Name	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
Systematic Name (OpenEye OEToolkits)	1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one
Formula	C₂₇ H₃₄ N₈ O
Molecular Weight	486.612
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc([nH]n1)Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C)N5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc([nH]n1)Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C)N5CCN(CC5)C
InChI	InChI	1.03	InChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32)
InChIKey	InChI	1.03	GPGFFJPUFNKAFY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804589

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