8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C95H116FN21O10S4 — CID 158385711

About 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158385711) has the molecular formula C95H116FN21O10S4 and a molecular weight of 1859.38 g/mol. Its IUPAC name is 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158385711
• Molecular Formula: C95H116FN21O10S4
• Molecular Weight: 1859.38 g/mol
• Exact Mass: 1857.81
• IUPAC Name: 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2cccn2S(=O)(=O)CCN(C)C)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2S(=O)C2CCCC2)c1=O.COCCS(=O)(=O)c1ncsc1Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21
• InChI: InChI=1S/C33H39FN6O3S.C33H42N8O3S.C29H35N7O4S2/c1-3-43-29-19-22-20-35-33(37-24-13-11-23(12-14-24)36-25-15-17-39(2)18-16-25)38-31(22)40(32(29)41)21-27-28(34)9-6-10-30(27)44(42)26-7-4-5-8-26;1-23(24-9-10-24)30-19-25-20-35-33(36-26-11-13-27(14-12-26)39(4)28-7-5-15-34-21-28)37-31(25)40(32(30)42)22-29-8-6-16-41(29)45(43,44)18-17-38(2)3;1-35-11-3-4-23(16-35)32-21-7-9-22(10-8-21)33-29-30-15-20-14-24(19-5-6-19)28(37)36(26(20)34-29)17-25-27(31-18-41-25)42(38,39)13-12-40-2/h6,9-14,19-20,25-26,36H,3-5,7-8,15-18,21H2,1-2H3,(H,35,37,38);6,8,11-14,16,19-20,24,28,34H,1,5,7,9-10,15,17-18,21-22H2,2-4H3,(H,35,36,37);7-10,14-15,18-19,23,32H,3-6,11-13,16-17H2,1-2H3,(H,30,33,34)
• InChIKey: GWIPFQXVTDFJIF-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 350.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.38
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158385711) is 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2cccn2S(=O)(=O)CCN(C)C)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2c(F)cccc2S(=O)C2CCCC2)c1=O.COCCS(=O)(=O)c1ncsc1Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.

What is the InChIKey of 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GWIPFQXVTDFJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3S.C33H42N8O3S.C29H35N7O4S2/c1-3-43-29-19-22-20-35-33(37-24-13-11-23(12-14-24)36-25-15-17-39(2)18-16-25)38-31(22)40(32(29)41)21-27-28(34)9-6-10-30(27)44(42)26-7-4-5-8-26;1-23(24-9-10-24)30-19-25-20-35-33(36-26-11-13-27(14-12-26)39(4)28-7-5-15-34-21-28)37-31(25)40(32(30)42)22-29-8-6-16-41(29)45(43,44)18-17-38(2)3;1-35-11-3-4-23(16-35)32-21-7-9-22(10-8-21)33-29-30-15-20-14-24(19-5-6-19)28(37)36(26(20)34-29)17-25-27(31-18-41-25)42(38,39)13-12-40-2/h6,9-14,19-20,25-26,36H,3-5,7-8,15-18,21H2,1-2H3,(H,35,37,38);6,8,11-14,16,19-20,24,28,34H,1,5,7,9-10,15,17-18,21-22H2,2-4H3,(H,35,36,37);7-10,14-15,18-19,23,32H,3-6,11-13,16-17H2,1-2H3,(H,30,33,34).

What are the key properties of 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1859.38 g/mol, XLogP of 13.26, 33 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-cyclopentylsulfinyl-6-fluorophenyl)methyl]-6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[1-[2-(dimethylamino)ethylsulfonyl]pyrrol-2-yl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[4-(2-methoxyethylsulfonyl)-1,3-thiazol-5-yl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158385711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).