8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C134H134ClF6N29O12S6 — CID 158594046

About 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158594046) has the molecular formula C134H134ClF6N29O12S6 and a molecular weight of 2684.58 g/mol. Its IUPAC name is 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158594046
• Molecular Formula: C134H134ClF6N29O12S6
• Molecular Weight: 2684.58 g/mol
• Exact Mass: 2681.87
• IUPAC Name: 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cccn2S(=O)(=O)C(C)C)c1=O)C1CCOCC1.C=C(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ncsc2S(=O)CC(F)(F)F)c1=O.CC(=O)c1cccc(F)c1Cn1c(=O)c(C(=O)c2ccccc2C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2scnc2S(=O)(=O)c2nccs2)c1=O
• InChI: InChI=1S/C37H35FN6O3.C34H42FN7O4S.C32H29F4N7O2S2.C31H28ClN9O3S3/c1-23-7-3-4-9-29(23)34(46)31-19-25-20-39-37(40-26-12-14-27(15-13-26)43-18-17-42-16-6-8-28(42)21-43)41-35(25)44(36(31)47)22-32-30(24(2)45)10-5-11-33(32)38;1-21(2)47(44,45)42-12-6-7-28(42)20-41-32-26(15-29(33(41)43)24(5)25-10-13-46-14-11-25)17-36-34(39-32)38-27-8-9-31(30(35)16-27)40-18-22(3)37-23(4)19-40;1-19-14-37-10-11-42(19)27-9-8-23(13-25(27)33)40-31-38-15-22-12-24(20(2)21-6-4-3-5-7-21)29(44)43(28(22)41-31)16-26-30(46-18-39-26)47(45)17-32(34,35)36;1-39(22-5-3-2-4-6-22)25-15-20-17-35-30(37-21-7-8-24(23(32)16-21)40-12-9-33-10-13-40)38-27(20)41(29(25)42)18-26-28(36-19-46-26)47(43,44)31-34-11-14-45-31/h3-5,7,9-15,19-20,28H,6,8,16-18,21-22H2,1-2H3,(H,39,40,41);6-9,12,15-17,21-23,25,37H,5,10-11,13-14,18-20H2,1-4H3,(H,36,38,39);3-9,12-13,15,18-19,37H,2,10-11,14,16-17H2,1H3,(H,38,40,41);2-8,11,14-17,19,33H,9-10,12-13,18H2,1H3,(H,35,37,38)/t;22-,23+
• InChIKey: HUUKEUCNWJSMPH-QSZZHGBJSA-N
• XLogP: 21.35
• TPSA: 467.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 35
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2684.58
LogP ≤ 5	21.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158594046) is 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cccn2S(=O)(=O)C(C)C)c1=O)C1CCOCC1.C=C(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ncsc2S(=O)CC(F)(F)F)c1=O.CC(=O)c1cccc(F)c1Cn1c(=O)c(C(=O)c2ccccc2C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2scnc2S(=O)(=O)c2nccs2)c1=O.

What is the InChIKey of 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HUUKEUCNWJSMPH-QSZZHGBJSA-N. The full InChI is InChI=1S/C37H35FN6O3.C34H42FN7O4S.C32H29F4N7O2S2.C31H28ClN9O3S3/c1-23-7-3-4-9-29(23)34(46)31-19-25-20-39-37(40-26-12-14-27(15-13-26)43-18-17-42-16-6-8-28(42)21-43)41-35(25)44(36(31)47)22-32-30(24(2)45)10-5-11-33(32)38;1-21(2)47(44,45)42-12-6-7-28(42)20-41-32-26(15-29(33(41)43)24(5)25-10-13-46-14-11-25)17-36-34(39-32)38-27-8-9-31(30(35)16-27)40-18-22(3)37-23(4)19-40;1-19-14-37-10-11-42(19)27-9-8-23(13-25(27)33)40-31-38-15-22-12-24(20(2)21-6-4-3-5-7-21)29(44)43(28(22)41-31)16-26-30(46-18-39-26)47(45)17-32(34,35)36;1-39(22-5-3-2-4-6-22)25-15-20-17-35-30(37-21-7-8-24(23(32)16-21)40-12-9-33-10-13-40)38-27(20)41(29(25)42)18-26-28(36-19-46-26)47(43,44)31-34-11-14-45-31/h3-5,7,9-15,19-20,28H,6,8,16-18,21-22H2,1-2H3,(H,39,40,41);6-9,12,15-17,21-23,25,37H,5,10-11,13-14,18-20H2,1-4H3,(H,36,38,39);3-9,12-13,15,18-19,37H,2,10-11,14,16-17H2,1H3,(H,38,40,41);2-8,11,14-17,19,33H,9-10,12-13,18H2,1H3,(H,35,37,38)/t;22-,23+;;.

What are the key properties of 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2684.58 g/mol, XLogP of 21.35, 35 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-acetyl-6-fluorophenyl)methyl]-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylbenzoyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158594046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).