8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C95H108N24O8S3 — CID 158181567

About 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158181567) has the molecular formula C95H108N24O8S3 and a molecular weight of 1810.27 g/mol. Its IUPAC name is 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158181567
• Molecular Formula: C95H108N24O8S3
• Molecular Weight: 1810.27 g/mol
• Exact Mass: 1808.79
• IUPAC Name: 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(Cc3cnccc3S(=O)c3ccccc3)c2=O)CCC1.CCOc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2nnn(C)c2S(C)=O)c1=O.CN(C)CCS(=O)(=O)c1cnccc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C36H37N7O2S.C33H39N9O3S.C26H32N8O3S/c1-25-7-6-10-31(25)32-21-26-23-38-36(39-28-11-13-29(14-12-28)42-19-17-41(2)18-20-42)40-34(26)43(35(32)44)24-27-22-37-16-15-33(27)46(45)30-8-4-3-5-9-30;1-39(2)17-18-46(44,45)29-21-34-12-9-25(29)22-42-30-26(19-28(32(42)43)31-35-13-16-41(31)4)20-36-33(38-30)37-27-7-5-23(6-8-27)24-10-14-40(3)15-11-24;1-5-37-22-14-19-15-27-26(28-20-8-6-17(7-9-20)18-10-12-32(2)13-11-18)29-23(19)34(24(22)35)16-21-25(38(4)36)33(3)31-30-21/h3-5,8-9,11-16,21-23H,6-7,10,17-20,24H2,1-2H3,(H,38,39,40);5-9,12-13,16,19-21,24H,10-11,14-15,17-18,22H2,1-4H3,(H,36,37,38);6-9,14-15,18H,5,10-13,16H2,1-4H3,(H,27,28,29)
• InChIKey: FYQSLROXMLUXIK-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 347.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.27
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

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-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158181567) is 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(Cc3cnccc3S(=O)c3ccccc3)c2=O)CCC1.CCOc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2nnn(C)c2S(C)=O)c1=O.CN(C)CCS(=O)(=O)c1cnccc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FYQSLROXMLUXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O2S.C33H39N9O3S.C26H32N8O3S/c1-25-7-6-10-31(25)32-21-26-23-38-36(39-28-11-13-29(14-12-28)42-19-17-41(2)18-20-42)40-34(26)43(35(32)44)24-27-22-37-16-15-33(27)46(45)30-8-4-3-5-9-30;1-39(2)17-18-46(44,45)29-21-34-12-9-25(29)22-42-30-26(19-28(32(42)43)31-35-13-16-41(31)4)20-36-33(38-30)37-27-7-5-23(6-8-27)24-10-14-40(3)15-11-24;1-5-37-22-14-19-15-27-26(28-20-8-6-17(7-9-20)18-10-12-32(2)13-11-18)29-23(19)34(24(22)35)16-21-25(38(4)36)33(3)31-30-21/h3-5,8-9,11-16,21-23H,6-7,10,17-20,24H2,1-2H3,(H,38,39,40);5-9,12-13,16,19-21,24H,10-11,14-15,17-18,22H2,1-4H3,(H,36,37,38);6-9,14-15,18H,5,10-13,16H2,1-4H3,(H,27,28,29).

What are the key properties of 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1810.27 g/mol, XLogP of 12.03, 26 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-4-pyridinyl]methyl]-6-(1-methylimidazol-2-yl)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-8-[(1-methyl-5-methylsulfinyltriazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).