6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C129H155Cl2F3N26O14S5 — CID 161176821

About 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 161176821) has the molecular formula C129H155Cl2F3N26O14S5 and a molecular weight of 2582.06 g/mol. Its IUPAC name is 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 161176821
• Molecular Formula: C129H155Cl2F3N26O14S5
• Molecular Weight: 2582.06 g/mol
• Exact Mass: 2579.01
• IUPAC Name: 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: CCn1c(=O)c(-c2ccc(S(=O)(=O)CCOC)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cc1cc(Nc2ncc3cc(-c4ncc(S(=O)CCN(C)C)cc4Cl)c(=O)n(C(C)C)c3n2)ccc1N1CCNCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(S(=O)(=O)C(C)C)c1.O=c1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1CC1CC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H33F3N6O3S.C35H44N6O5S2.C30H37ClN8O2S.C29H33ClN6O4S.4H2/c36-35(37,38)31-18-28(48(46,47)27-6-2-1-3-7-27)14-15-29(31)30-17-23-19-40-34(43-32(23)44(33(30)45)21-22-8-9-22)42-25-12-10-24(11-13-25)41-26-5-4-16-39-20-26;1-23(2)48(45,46)32-20-24(3)6-11-30(32)31-21-27-22-36-35(37-28-9-7-25(8-10-28)26-12-16-39(4)17-13-26)38-33(27)41(34(31)42)29-14-18-40(19-15-29)47(5,43)44;1-19(2)39-28-21(15-24(29(39)40)27-25(31)16-23(18-33-27)42(41)13-12-37(4)5)17-34-30(36-28)35-22-6-7-26(20(3)14-22)38-10-8-32-9-11-38;1-4-36-27-20(17-25(28(36)37)24-10-9-23(18-26(24)30)41(38,39)16-15-40-3)19-31-29(33-27)32-21-5-7-22(8-6-21)35-13-11-34(2)12-14-35;;;;/h1-3,6-7,10-15,17-19,22,26,39,41H,4-5,8-9,16,20-21H2,(H,40,42,43);6-11,20-23,26,29H,12-19H2,1-5H3,(H,36,37,38);6-7,14-19,32H,8-13H2,1-5H3,(H,34,35,36);5-10,17-19H,4,11-16H2,1-3H3,(H,31,32,33);4*1H
• InChIKey: URXPCWWMJSUZED-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 470.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2582.06
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

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-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 161176821) is 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CCn1c(=O)c(-c2ccc(S(=O)(=O)CCOC)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cc1cc(Nc2ncc3cc(-c4ncc(S(=O)CCN(C)C)cc4Cl)c(=O)n(C(C)C)c3n2)ccc1N1CCNCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(C3CCN(S(C)(=O)=O)CC3)c2=O)c(S(=O)(=O)C(C)C)c1.O=c1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2C(F)(F)F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1CC1CC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is URXPCWWMJSUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3S.C35H44N6O5S2.C30H37ClN8O2S.C29H33ClN6O4S.4H2/c36-35(37,38)31-18-28(48(46,47)27-6-2-1-3-7-27)14-15-29(31)30-17-23-19-40-34(43-32(23)44(33(30)45)21-22-8-9-22)42-25-12-10-24(11-13-25)41-26-5-4-16-39-20-26;1-23(2)48(45,46)32-20-24(3)6-11-30(32)31-21-27-22-36-35(37-28-9-7-25(8-10-28)26-12-16-39(4)17-13-26)38-33(27)41(34(31)42)29-14-18-40(19-15-29)47(5,43)44;1-19(2)39-28-21(15-24(29(39)40)27-25(31)16-23(18-33-27)42(41)13-12-37(4)5)17-34-30(36-28)35-22-6-7-26(20(3)14-22)38-10-8-32-9-11-38;1-4-36-27-20(17-25(28(36)37)24-10-9-23(18-26(24)30)41(38,39)16-15-40-3)19-31-29(33-27)32-21-5-7-22(8-6-21)35-13-11-34(2)12-14-35;;;;/h1-3,6-7,10-15,17-19,22,26,39,41H,4-5,8-9,16,20-21H2,(H,40,42,43);6-11,20-23,26,29H,12-19H2,1-5H3,(H,36,37,38);6-7,14-19,32H,8-13H2,1-5H3,(H,34,35,36);5-10,17-19H,4,11-16H2,1-3H3,(H,31,32,33);4*1H.

What are the key properties of 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2582.06 g/mol, XLogP of 20.98, 35 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-8-(cyclopropylmethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[2-(dimethylamino)ethylsulfinyl]-2-pyridinyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methoxyethylsulfonyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(4-methyl-2-propan-2-ylsulfonylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 161176821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).