2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide

C25H33N9O — CID 89416759

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(CC)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H33N9O/c1-2-32-13-15-33(16-14-32)20-5-3-19(4-6-20)29-24-22(23(28)35)21(17-27)30-25(31-24)34-11-8-18(7-10-26)9-12-34/h3-6,17-18,27H,2,7-9,11-16H2,1H3,(H2,28,35)(H,29,30,31)/b27-17+
InChIKeyVSJNCJFJORMKKU-WPWMEQJKSA-N
MW475.60 g/mol
LogP2.59
Rot. Bonds8

About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416759) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416759
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(CC)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H33N9O/c1-2-32-13-15-33(16-14-32)20-5-3-19(4-6-20)29-24-22(23(28)35)21(17-27)30-25(31-24)34-11-8-18(7-10-26)9-12-34/h3-6,17-18,27H,2,7-9,11-16H2,1H3,(H2,28,35)(H,29,30,31)/b27-17+
InChIKeyVSJNCJFJORMKKU-WPWMEQJKSA-N
XLogP2.59
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Gusacitinib
CID 71269142
6-(5-cyanopyrazin-2-ylamino)-N-phenyl-4-(piperidin-4-ylmethylamino)nicotinamide
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(4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)-1-piperidyl]-1-piperidyl]methanone
CID 3008937
2-[[5-Cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
2-[[5-Cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 44526757
N-[3-[4-(3-cyclohexyl-2-oxo-5-pyridin-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711279
N-[3-[4-(3-cyclohexyl-2-oxo-5-pyridin-2-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711280
N-[3-[4-[3-cyclohexyl-5-(6-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711281
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 90654583
2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 56666149
3-[3-[4-(2,4-Diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile
CID 134146078
US9868729, Example 32
CID 44595793

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416759) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCN(CC)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is VSJNCJFJORMKKU-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H33N9O/c1-2-32-13-15-33(16-14-32)20-5-3-19(4-6-20)29-24-22(23(28)35)21(17-27)30-25(31-24)34-11-8-18(7-10-26)9-12-34/h3-6,17-18,27H,2,7-9,11-16H2,1H3,(H2,28,35)(H,29,30,31)/b27-17+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).