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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C129H138ClF2N31O7S — CID 157188738

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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157188738) has the molecular formula C129H138ClF2N31O7S and a molecular weight of 2340.25 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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157188738
• Molecular Formula: C129H138ClF2N31O7S
• Molecular Weight: 2340.25 g/mol
• Exact Mass: 2338.08
• 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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: 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(Cc2ccncc2C2CCOCC2)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4cnccc4C4CCNC4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ccncc2-c2ccncc2)c1=O
• InChI: InChI=1S/C34H40FN7O3.C34H34N8OS.C31H35FN8O.C30H29ClN8O2/c1-20(2)31(43)27-13-25-15-37-34(39-26-5-6-30(29(35)14-26)41-17-21(3)38-22(4)18-41)40-32(25)42(33(27)44)19-24-7-10-36-16-28(24)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;1-19-14-35-10-11-39(19)28-5-4-24(13-27(28)32)37-31-36-17-22-12-26(20-2-3-20)30(41)40(29(22)38-31)18-23-16-34-9-7-25(23)21-6-8-33-15-21;1-2-41-27-15-22-17-35-30(36-23-3-4-26(25(31)16-23)38-13-11-33-12-14-38)37-28(22)39(29(27)40)19-21-7-10-34-18-24(21)20-5-8-32-9-6-20/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);4-5,7,9,12-13,16-17,19-21,33,35H,2-3,6,8,10-11,14-15,18H2,1H3,(H,36,37,38);3-10,15-18,33H,2,11-14,19H2,1H3,(H,35,36,37)/t21-,22+
• InChIKey: APLBXGHCZPFFJC-DVPNHRJHSA-N
• XLogP: 19.22
• TPSA: 416.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 31
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.25
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157188738) 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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is 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(Cc2ccncc2C2CCOCC2)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4cnccc4C4CCNC4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ccncc2-c2ccncc2)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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is APLBXGHCZPFFJC-DVPNHRJHSA-N. The full InChI is InChI=1S/C34H40FN7O3.C34H34N8OS.C31H35FN8O.C30H29ClN8O2/c1-20(2)31(43)27-13-25-15-37-34(39-26-5-6-30(29(35)14-26)41-17-21(3)38-22(4)18-41)40-32(25)42(33(27)44)19-24-7-10-36-16-28(24)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;1-19-14-35-10-11-39(19)28-5-4-24(13-27(28)32)37-31-36-17-22-12-26(20-2-3-20)30(41)40(29(22)38-31)18-23-16-34-9-7-25(23)21-6-8-33-15-21;1-2-41-27-15-22-17-35-30(36-23-3-4-26(25(31)16-23)38-13-11-33-12-14-38)37-28(22)39(29(27)40)19-21-7-10-34-18-24(21)20-5-8-32-9-6-20/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);4-5,7,9,12-13,16-17,19-21,33,35H,2-3,6,8,10-11,14-15,18H2,1H3,(H,36,37,38);3-10,15-18,33H,2,11-14,19H2,1H3,(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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2340.25 g/mol, XLogP of 19.22, 31 rotatable bonds, 8 hydrogen bond donors, and 39 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;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[[3-(oxan-4-yl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157188738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).