6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile

C116H113ClF2N24O13S4 — CID 157277183

About 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile

6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 157277183) has the molecular formula C116H113ClF2N24O13S4 and a molecular weight of 2253.05 g/mol. Its IUPAC name is 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 157277183
• Molecular Formula: C116H113ClF2N24O13S4
• Molecular Weight: 2253.05 g/mol
• Exact Mass: 2250.75
• IUPAC Name: 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O.CC1=C(c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccccc3S(C)(=O)=O)c2=O)N=CC1.CS(=O)(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21
• InChI: InChI=1S/C32H30ClN5O3S.C30H30FN7O3S.C27H27FN6O4S.C27H26N6O3S/c1-42(40,41)29-9-5-2-6-23(29)20-38-30-24(18-27(31(38)39)26-7-3-4-8-28(26)33)19-35-32(37-30)36-25-12-10-21(11-13-25)22-14-16-34-17-15-22;1-19-9-10-33-27(19)23-15-21-17-34-30(35-22-7-8-25(24(31)16-22)37-13-11-32-12-14-37)36-28(21)38(29(23)39)18-20-5-3-4-6-26(20)42(2,40)41;1-17(35)21-13-19-15-30-27(31-20-7-8-23(22(28)14-20)33-11-9-29-10-12-33)32-25(19)34(26(21)36)16-18-5-3-4-6-24(18)39(2,37)38;1-37(35,36)24-5-3-2-4-20(24)17-33-25-22(14-21(15-28)26(33)34)16-30-27(32-25)31-23-8-6-18(7-9-23)19-10-12-29-13-11-19/h2-13,18-19,22,34H,14-17,20H2,1H3,(H,35,36,37);3-8,10,15-17,32H,9,11-14,18H2,1-2H3,(H,34,35,36);3-8,13-15,29H,9-12,16H2,1-2H3,(H,30,31,32);2-9,14,16,19,29H,10-13,17H2,1H3,(H,30,31,32)
• InChIKey: AZFYHSRFSQGBOF-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 483.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2253.05
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 157277183) is 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile is CC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O.CC1=C(c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccccc3S(C)(=O)=O)c2=O)N=CC1.CS(=O)(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.

What is the InChIKey of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is AZFYHSRFSQGBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O3S.C30H30FN7O3S.C27H27FN6O4S.C27H26N6O3S/c1-42(40,41)29-9-5-2-6-23(29)20-38-30-24(18-27(31(38)39)26-7-3-4-8-28(26)33)19-35-32(37-30)36-25-12-10-21(11-13-25)22-14-16-34-17-15-22;1-19-9-10-33-27(19)23-15-21-17-34-30(35-22-7-8-25(24(31)16-22)37-13-11-32-12-14-37)36-28(21)38(29(23)39)18-20-5-3-4-6-26(20)42(2,40)41;1-17(35)21-13-19-15-30-27(31-20-7-8-23(22(28)14-20)33-11-9-29-10-12-33)32-25(19)34(26(21)36)16-18-5-3-4-6-24(18)39(2,37)38;1-37(35,36)24-5-3-2-4-20(24)17-33-25-22(14-21(15-28)26(33)34)16-30-27(32-25)31-23-8-6-18(7-9-23)19-10-12-29-13-11-19/h2-13,18-19,22,34H,14-17,20H2,1H3,(H,35,36,37);3-8,10,15-17,32H,9,11-14,18H2,1-2H3,(H,34,35,36);3-8,13-15,29H,9-12,16H2,1-2H3,(H,30,31,32);2-9,14,16,19,29H,10-13,17H2,1H3,(H,30,31,32).

What are the key properties of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile?

6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 2253.05 g/mol, XLogP of 15.58, 27 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(4-methyl-3H-pyrrol-5-yl)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 157277183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).