6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C106H128ClN21O8S — CID 158179724

IUPAC6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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.CC(=O)N1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(C(C)C)c2=O)nc1.CCn1c(=O)c(-c2ccc(C3CCCN(C(C)=O)C3)cc2Cl)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21
InChIInChI=1S/C40H50N6O4S.C33H38ClN7O2.C33H40N8O2/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;1-3-41-31-24(19-36-33(39-31)38-26-9-7-25(8-10-26)37-27-12-14-35-15-13-27)17-29(32(41)43)28-11-6-22(18-30(28)34)23-5-4-16-40(20-23)21(2)42;1-21(2)41-31-24(19-35-33(38-31)37-26-11-9-25(10-12-26)36-27-14-16-39(4)20-27)17-28(32(41)43)29-13-8-23(18-34-29)30-7-5-6-15-40(30)22(3)42/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);6-11,17-19,23,27,35,37H,3-5,12-16,20H2,1-2H3,(H,36,38,39);8-13,17-19,21,27,30,36H,5-7,14-16,20H2,1-4H3,(H,35,37,38)
InChIKeyFYKZRVFVMQWHFJ-UHFFFAOYSA-N
MW1891.85 g/mol
LogP18.20
Rot. Bonds23

About 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158179724) has the molecular formula C106H128ClN21O8S and a molecular weight of 1891.85 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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID158179724
Molecular FormulaC106H128ClN21O8S
Molecular Weight1891.85 g/mol
Exact Mass1889.97
IUPAC Name6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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.CC(=O)N1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(C(C)C)c2=O)nc1.CCn1c(=O)c(-c2ccc(C3CCCN(C(C)=O)C3)cc2Cl)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21
InChIInChI=1S/C40H50N6O4S.C33H38ClN7O2.C33H40N8O2/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;1-3-41-31-24(19-36-33(39-31)38-26-9-7-25(8-10-26)37-27-12-14-35-15-13-27)17-29(32(41)43)28-11-6-22(18-30(28)34)23-5-4-16-40(20-23)21(2)42;1-21(2)41-31-24(19-35-33(38-31)37-26-11-9-25(10-12-26)36-27-14-16-39(4)20-27)17-28(32(41)43)29-13-8-23(18-34-29)30-7-5-6-15-40(30)22(3)42/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);6-11,17-19,23,27,35,37H,3-5,12-16,20H2,1-2H3,(H,36,38,39);8-13,17-19,21,27,30,36H,5-7,14-16,20H2,1-4H3,(H,35,37,38)
InChIKeyFYKZRVFVMQWHFJ-UHFFFAOYSA-N
XLogP18.20
TPSA347.54 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms137
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001891.85
LogP ≤ 518.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one with MolForge

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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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 158179724) is 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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.CC(=O)N1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(C(C)C)c2=O)nc1.CCn1c(=O)c(-c2ccc(C3CCCN(C(C)=O)C3)cc2Cl)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21.
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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FYKZRVFVMQWHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O4S.C33H38ClN7O2.C33H40N8O2/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;1-3-41-31-24(19-36-33(39-31)38-26-9-7-25(8-10-26)37-27-12-14-35-15-13-27)17-29(32(41)43)28-11-6-22(18-30(28)34)23-5-4-16-40(20-23)21(2)42;1-21(2)41-31-24(19-35-33(38-31)37-26-11-9-25(10-12-26)36-27-14-16-39(4)20-27)17-28(32(41)43)29-13-8-23(18-34-29)30-7-5-6-15-40(30)22(3)42/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);6-11,17-19,23,27,35,37H,3-5,12-16,20H2,1-2H3,(H,36,38,39);8-13,17-19,21,27,30,36H,5-7,14-16,20H2,1-4H3,(H,35,37,38).
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-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1891.85 g/mol, XLogP of 18.20, 23 rotatable bonds, 8 hydrogen bond donors, and 27 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;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158179724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).