6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C122H118FN21O17S4 — CID 157069657

About 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157069657) has the molecular formula C122H118FN21O17S4 and a molecular weight of 2297.68 g/mol. Its IUPAC name is 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157069657
• Molecular Formula: C122H118FN21O17S4
• Molecular Weight: 2297.68 g/mol
• Exact Mass: 2295.79
• IUPAC Name: 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O.CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
• InChI: InChI=1S/C32H31N5O4S.C31H29FN6O4S.C31H29N5O5S.C28H29N5O4S/c1-42(39,40)29-10-6-5-7-24(29)21-37-30-25(19-28(31(37)38)41-27-8-3-2-4-9-27)20-34-32(36-30)35-26-13-11-22(12-14-26)23-15-17-33-18-16-23;1-43(40,41)28-10-6-5-7-21(28)20-38-29-22(17-27(30(38)39)42-24-8-3-2-4-9-24)19-34-31(36-29)35-23-11-12-26(25(32)18-23)37-15-13-33-14-16-37;1-42(38,39)28-10-6-5-7-22(28)20-36-29-23(17-26(30(36)37)41-25-8-3-2-4-9-25)18-33-31(35-29)34-24-13-11-21(12-14-24)27-19-32-15-16-40-27;1-18(34)24-15-22-16-30-28(31-23-9-7-19(8-10-23)20-11-13-29-14-12-20)32-26(22)33(27(24)35)17-21-5-3-4-6-25(21)38(2,36)37/h2-14,19-20,23,33H,15-18,21H2,1H3,(H,34,35,36);2-12,17-19,33H,13-16,20H2,1H3,(H,34,35,36);2-14,17-18,27,32H,15-16,19-20H2,1H3,(H,33,34,35);3-10,15-16,20,29H,11-14,17H2,1-2H3,(H,30,31,32)
• InChIKey: ACGWSCRBDNTEII-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 481.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2297.68
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	8
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 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 157069657) is 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CC(=O)c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O.CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.

What is the InChIKey of 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ACGWSCRBDNTEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4S.C31H29FN6O4S.C31H29N5O5S.C28H29N5O4S/c1-42(39,40)29-10-6-5-7-24(29)21-37-30-25(19-28(31(37)38)41-27-8-3-2-4-9-27)20-34-32(36-30)35-26-13-11-22(12-14-26)23-15-17-33-18-16-23;1-43(40,41)28-10-6-5-7-21(28)20-38-29-22(17-27(30(38)39)42-24-8-3-2-4-9-24)19-34-31(36-29)35-23-11-12-26(25(32)18-23)37-15-13-33-14-16-37;1-42(38,39)28-10-6-5-7-22(28)20-36-29-23(17-26(30(36)37)41-25-8-3-2-4-9-25)18-33-31(35-29)34-24-13-11-21(12-14-24)27-19-32-15-16-40-27;1-18(34)24-15-22-16-30-28(31-23-9-7-19(8-10-23)20-11-13-29-14-12-20)32-26(22)33(27(24)35)17-21-5-3-4-6-25(21)38(2,36)37/h2-14,19-20,23,33H,15-18,21H2,1H3,(H,34,35,36);2-12,17-19,33H,13-16,20H2,1H3,(H,34,35,36);2-14,17-18,27,32H,15-16,19-20H2,1H3,(H,33,34,35);3-10,15-16,20,29H,11-14,17H2,1-2H3,(H,30,31,32).

What are the key properties of 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2297.68 g/mol, XLogP of 17.67, 31 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-8-[(2-methylsulfonylphenyl)methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157069657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).