6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C40H50N6O4S — CID 71249798

IUPAC6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)C1CCC(c2cc(C)ccc2-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(C3CCC(S(C)(=O)=O)CC3)c2=O)CC1
InChIInChI=1S/C40H50N6O4S/c1-25-6-19-35(36(21-25)28-9-7-27(8-10-28)26(2)47)37-22-29-23-42-40(44-31-13-11-30(12-14-31)43-32-5-4-20-41-24-32)45-38(29)46(39(37)48)33-15-17-34(18-16-33)51(3,49)50/h6,11-14,19,21-23,27-28,32-34,41,43H,4-5,7-10,15-18,20,24H2,1-3H3,(H,42,44,45)
InChIKeyRUKLHOOPTXCITN-UHFFFAOYSA-N
MW710.95 g/mol
LogP7.07
Rot. Bonds9

About 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249798) has the molecular formula C40H50N6O4S and a molecular weight of 710.95 g/mol. Its IUPAC name is 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249798
Molecular FormulaC40H50N6O4S
Molecular Weight710.95 g/mol
Exact Mass710.36
IUPAC Name6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)C1CCC(c2cc(C)ccc2-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(C3CCC(S(C)(=O)=O)CC3)c2=O)CC1
InChIInChI=1S/C40H50N6O4S/c1-25-6-19-35(36(21-25)28-9-7-27(8-10-28)26(2)47)37-22-29-23-42-40(44-31-13-11-30(12-14-31)43-32-5-4-20-41-24-32)45-38(29)46(39(37)48)33-15-17-34(18-16-33)51(3,49)50/h6,11-14,19,21-23,27-28,32-34,41,43H,4-5,7-10,15-18,20,24H2,1-3H3,(H,42,44,45)
InChIKeyRUKLHOOPTXCITN-UHFFFAOYSA-N
XLogP7.07
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 71249798) is 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is CC(=O)C1CCC(c2cc(C)ccc2-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(C3CCC(S(C)(=O)=O)CC3)c2=O)CC1.
What is the InChIKey of 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RUKLHOOPTXCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O4S/c1-25-6-19-35(36(21-25)28-9-7-27(8-10-28)26(2)47)37-22-29-23-42-40(44-31-13-11-30(12-14-31)43-32-5-4-20-41-24-32)45-38(29)46(39(37)48)33-15-17-34(18-16-33)51(3,49)50/h6,11-14,19,21-23,27-28,32-34,41,43H,4-5,7-10,15-18,20,24H2,1-3H3,(H,42,44,45).
What are the key properties of 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 710.95 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).