2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C141H164ClF7N34O9S2 — CID 159803067

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159803067) has the molecular formula C141H164ClF7N34O9S2 and a molecular weight of 2711.66 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159803067
• Molecular Formula: C141H164ClF7N34O9S2
• Molecular Weight: 2711.66 g/mol
• Exact Mass: 2709.24
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(C2CCCN(C)C2)ccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CCN(C)S(C)(=O)=O)c1=O.Cc1cc(C2CCN(C)CC2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1ccc(-n2cnc(-c3cc4cnc(Nc5ccc(N6CCN7CCCC7C6)cc5)nc4n(CCN4CCOCC4)c3=O)c2C)s1.Cn1cc(C2CCOCC2)nc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(CC(=O)N2CCCC2)c1=O
• InChI: InChI=1S/C38H38F6N8O.C36H47FN8O3S.C35H41N9O2S.C32H38ClN9O3/c1-23-17-26(24-9-13-50(2)14-10-24)20-46-33(23)29-18-27-21-47-36(48-28-7-8-32(31(19-28)38(42,43)44)51-15-11-45-12-16-51)49-34(27)52(35(29)53)22-25-5-3-4-6-30(25)37(39,40)41;1-23-16-26(27-8-7-13-42(4)22-27)9-11-30(23)31-17-28-19-38-36(41-34(28)45(35(31)46)15-14-43(5)49(6,47)48)40-29-10-12-33(32(37)18-29)44-20-24(2)39-25(3)21-44;1-24-5-10-31(47-24)44-23-37-32(25(44)2)30-20-26-21-36-35(39-33(26)43(34(30)45)15-12-40-16-18-46-19-17-40)38-27-6-8-28(9-7-27)42-14-13-41-11-3-4-29(41)22-42;1-39-19-26(21-6-14-45-15-7-21)37-30(39)24-16-22-18-35-32(36-23-4-5-27(25(33)17-23)40-12-8-34-9-13-40)38-29(22)42(31(24)44)20-28(43)41-10-2-3-11-41/h3-8,17-21,24,45H,9-16,22H2,1-2H3,(H,47,48,49);9-12,16-19,24-25,27,39H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41);5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);4-5,16-19,21,34H,2-3,6-15,20H2,1H3,(H,35,36,38)/t;24-,25+,27?
• InChIKey: NKAUOQMMQXTYPZ-RQVAKVTBSA-N
• XLogP: 19.94
• TPSA: 425.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2711.66
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159803067) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(C2CCCN(C)C2)ccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CCN(C)S(C)(=O)=O)c1=O.Cc1cc(C2CCN(C)CC2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1ccc(-n2cnc(-c3cc4cnc(Nc5ccc(N6CCN7CCCC7C6)cc5)nc4n(CCN4CCOCC4)c3=O)c2C)s1.Cn1cc(C2CCOCC2)nc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(CC(=O)N2CCCC2)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NKAUOQMMQXTYPZ-RQVAKVTBSA-N. The full InChI is InChI=1S/C38H38F6N8O.C36H47FN8O3S.C35H41N9O2S.C32H38ClN9O3/c1-23-17-26(24-9-13-50(2)14-10-24)20-46-33(23)29-18-27-21-47-36(48-28-7-8-32(31(19-28)38(42,43)44)51-15-11-45-12-16-51)49-34(27)52(35(29)53)22-25-5-3-4-6-30(25)37(39,40)41;1-23-16-26(27-8-7-13-42(4)22-27)9-11-30(23)31-17-28-19-38-36(41-34(28)45(35(31)46)15-14-43(5)49(6,47)48)40-29-10-12-33(32(37)18-29)44-20-24(2)39-25(3)21-44;1-24-5-10-31(47-24)44-23-37-32(25(44)2)30-20-26-21-36-35(39-33(26)43(34(30)45)15-12-40-16-18-46-19-17-40)38-27-6-8-28(9-7-27)42-14-13-41-11-3-4-29(41)22-42;1-39-19-26(21-6-14-45-15-7-21)37-30(39)24-16-22-18-35-32(36-23-4-5-27(25(33)17-23)40-12-8-34-9-13-40)38-29(22)42(31(24)44)20-28(43)41-10-2-3-11-41/h3-8,17-21,24,45H,9-16,22H2,1-2H3,(H,47,48,49);9-12,16-19,24-25,27,39H,7-8,13-15,20-22H2,1-6H3,(H,38,40,41);5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);4-5,16-19,21,34H,2-3,6-15,20H2,1H3,(H,35,36,38)/t;24-,25+,27?;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2711.66 g/mol, XLogP of 19.94, 31 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[5-methyl-1-(5-methylthiophen-2-yl)imidazol-4-yl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[1-methyl-4-(oxan-4-yl)imidazol-2-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159803067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).