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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate

C145H178F7N31O9S2 — CID 158734580

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate (PubChem CID 158734580) has the molecular formula C145H178F7N31O9S2 and a molecular weight of 2696.35 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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate.

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate
• PubChem CID: 158734580
• Molecular Formula: C145H178F7N31O9S2
• Molecular Weight: 2696.35 g/mol
• Exact Mass: 2694.38
• 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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate
• SMILES: CCN(C)CCn1c(=O)c(-c2ccc(C3CCCN(C)C3)cc2C)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21.CSN1CCC(n2c(=O)c(-c3cnc(C4CCCCN4C)cc3C)cc3cnc(Nc4ccc(C5CCCC5)cc4)nc32)CC1.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.O.O.O.O
• InChI: InChI=1S/C38H38F6N8O.C36H46FN7O.C36H45N7OS.C35H41N9O2S.4H2O/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;1-5-42(3)17-18-44-34-28(20-32(35(44)45)30-10-8-26(19-24(30)2)27-7-6-16-43(4)23-27)22-39-36(41-34)40-29-9-11-31(33(37)21-29)25-12-14-38-15-13-25;1-24-20-32(33-10-6-7-17-41(33)2)37-23-31(24)30-21-27-22-38-36(39-28-13-11-26(12-14-28)25-8-4-5-9-25)40-34(27)43(35(30)44)29-15-18-42(45-3)19-16-29;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;;;;/h3-8,17-21,24,45H,9-16,22H2,1-2H3,(H,47,48,49);8-11,19-22,25,27,38H,5-7,12-18,23H2,1-4H3,(H,39,40,41);11-14,20-23,25,29,33H,4-10,15-19H2,1-3H3,(H,38,39,40);5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);4*1H2
• InChIKey: RSEIELYQIPPHRE-UHFFFAOYSA-N
• XLogP: 22.11
• TPSA: 471.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2696.35
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate?

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate (CID 158734580) 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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate.

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate?

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate is CCN(C)CCn1c(=O)c(-c2ccc(C3CCCN(C)C3)cc2C)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21.CSN1CCC(n2c(=O)c(-c3cnc(C4CCCCN4C)cc3C)cc3cnc(Nc4ccc(C5CCCC5)cc4)nc32)CC1.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.O.O.O.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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate?

The InChIKey is RSEIELYQIPPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N8O.C36H46FN7O.C36H45N7OS.C35H41N9O2S.4H2O/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;1-5-42(3)17-18-44-34-28(20-32(35(44)45)30-10-8-26(19-24(30)2)27-7-6-16-43(4)23-27)22-39-36(41-34)40-29-9-11-31(33(37)21-29)25-12-14-38-15-13-25;1-24-20-32(33-10-6-7-17-41(33)2)37-23-31(24)30-21-27-22-38-36(39-28-13-11-26(12-14-28)25-8-4-5-9-25)40-34(27)43(35(30)44)29-15-18-42(45-3)19-16-29;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;;;;/h3-8,17-21,24,45H,9-16,22H2,1-2H3,(H,47,48,49);8-11,19-22,25,27,38H,5-7,12-18,23H2,1-4H3,(H,39,40,41);11-14,20-23,25,29,33H,4-10,15-19H2,1-3H3,(H,38,39,40);5-10,20-21,23,29H,3-4,11-19,22H2,1-2H3,(H,36,38,39);4*1H2.

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate?

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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate has a molecular weight of 2696.35 g/mol, XLogP of 22.11, 31 rotatable bonds, 6 hydrogen bond donors, and 38 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-(4-cyclopentylanilino)-6-[4-methyl-6-(1-methylpiperidin-2-yl)-3-pyridinyl]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-[2-[ethyl(methyl)amino]ethyl]-2-(3-fluoro-4-piperidin-4-ylanilino)-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;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;tetrahydrate is sourced from PubChem (CID 158734580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).