2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C130H143F4N31O6S — CID 160637673

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160637673) has the molecular formula C130H143F4N31O6S and a molecular weight of 2343.84 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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160637673
• Molecular Formula: C130H143F4N31O6S
• Molecular Weight: 2343.84 g/mol
• Exact Mass: 2342.15
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2nccnc2C2=CCCC2)c1=O)N(C)C.C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2ncccc2-c2nccs2)c1=O)C1CC1.CC(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cnccc2C2CCOCC2)c1=O.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2cncnc2C2CC2)c1=O
• InChI: InChI=1S/C34H40FN7O3.C34H34N8OS.C31H35F3N8O.C31H34N8O/c1-20(2)31(43)28-13-24-16-37-34(39-26-5-6-30(29(35)14-26)41-17-21(3)38-22(4)18-41)40-32(24)42(33(28)44)19-25-15-36-10-7-27(25)23-8-11-45-12-9-23;1-22(23-6-7-23)29-18-24-19-37-34(38-25-8-10-26(11-9-25)41-16-15-40-14-3-4-27(40)20-41)39-31(24)42(33(29)43)21-30-28(5-2-12-35-30)32-36-13-17-44-32;1-3-19(4-2)24-13-21-16-37-30(39-23-7-8-26(25(14-23)31(32,33)34)41-11-9-35-10-12-41)40-28(21)42(29(24)43)17-22-15-36-18-38-27(22)20-5-6-20;1-20(38(2)3)26-16-24-18-35-31(36-25-10-8-21(9-11-25)23-12-13-32-17-23)37-29(24)39(30(26)40)19-27-28(34-15-14-33-27)22-6-4-5-7-22/h5-7,10,13-16,20-23,38H,8-9,11-12,17-19H2,1-4H3,(H,37,39,40);2,5,8-13,17-19,23,27H,1,3-4,6-7,14-16,20-21H2,(H,37,38,39);7-8,13-16,18-20,35H,3-6,9-12,17H2,1-2H3,(H,37,39,40);6,8-11,14-16,18,23,32H,1,4-5,7,12-13,17,19H2,2-3H3,(H,35,36,37)/t21-,22+
• InChIKey: RITDTNIWNALCRI-DVPNHRJHSA-N
• XLogP: 20.98
• TPSA: 408.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.84
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160637673) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2nccnc2C2=CCCC2)c1=O)N(C)C.C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2ncccc2-c2nccs2)c1=O)C1CC1.CC(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cnccc2C2CCOCC2)c1=O.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2cncnc2C2CC2)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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RITDTNIWNALCRI-DVPNHRJHSA-N. The full InChI is InChI=1S/C34H40FN7O3.C34H34N8OS.C31H35F3N8O.C31H34N8O/c1-20(2)31(43)28-13-24-16-37-34(39-26-5-6-30(29(35)14-26)41-17-21(3)38-22(4)18-41)40-32(24)42(33(28)44)19-25-15-36-10-7-27(25)23-8-11-45-12-9-23;1-22(23-6-7-23)29-18-24-19-37-34(38-25-8-10-26(11-9-25)41-16-15-40-14-3-4-27(40)20-41)39-31(24)42(33(29)43)21-30-28(5-2-12-35-30)32-36-13-17-44-32;1-3-19(4-2)24-13-21-16-37-30(39-23-7-8-26(25(14-23)31(32,33)34)41-11-9-35-10-12-41)40-28(21)42(29(24)43)17-22-15-36-18-38-27(22)20-5-6-20;1-20(38(2)3)26-16-24-18-35-31(36-25-10-8-21(9-11-25)23-12-13-32-17-23)37-29(24)39(30(26)40)19-27-28(34-15-14-33-27)22-6-4-5-7-22/h5-7,10,13-16,20-23,38H,8-9,11-12,17-19H2,1-4H3,(H,37,39,40);2,5,8-13,17-19,23,27H,1,3-4,6-7,14-16,20-21H2,(H,37,38,39);7-8,13-16,18-20,35H,3-6,9-12,17H2,1-2H3,(H,37,39,40);6,8-11,14-16,18,23,32H,1,4-5,7,12-13,17,19H2,2-3H3,(H,35,36,37)/t21-,22+;;;.

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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2343.84 g/mol, XLogP of 20.98, 33 rotatable bonds, 7 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-(1-cyclopropylethenyl)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)pyrazin-2-yl]methyl]-6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropylpyrimidin-5-yl)methyl]-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160637673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).