8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C26H34N6O — CID 137436787

IUPAC8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(Nc2ncc3c(C)cc(=O)n(C4CCCCC4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H34N6O/c1-18-16-24(33)32(21-7-5-4-6-8-21)25-22(18)17-27-26(29-25)28-20-9-10-23(19(2)15-20)31-13-11-30(3)12-14-31/h9-10,15-17,21H,4-8,11-14H2,1-3H3,(H,27,28,29)
InChIKeyWHZYQWDWXKZQMV-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.41
Rot. Bonds4

About 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 137436787) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID137436787
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(Nc2ncc3c(C)cc(=O)n(C4CCCCC4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H34N6O/c1-18-16-24(33)32(21-7-5-4-6-8-21)25-22(18)17-27-26(29-25)28-20-9-10-23(19(2)15-20)31-13-11-30(3)12-14-31/h9-10,15-17,21H,4-8,11-14H2,1-3H3,(H,27,28,29)
InChIKeyWHZYQWDWXKZQMV-UHFFFAOYSA-N
XLogP4.41
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 137436801
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
8-cyclopentyl-5-methyl-2-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10114562
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
8-cyclopentyl-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330345
2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10281305
1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea
CID 171547301
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
CID 175011900
8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 175240498

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 137436787) is 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(Nc2ncc3c(C)cc(=O)n(C4CCCCC4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WHZYQWDWXKZQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-18-16-24(33)32(21-7-5-4-6-8-21)25-22(18)17-27-26(29-25)28-20-9-10-23(19(2)15-20)31-13-11-30(3)12-14-31/h9-10,15-17,21H,4-8,11-14H2,1-3H3,(H,27,28,29).
What are the key properties of 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 446.60 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 137436787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).