6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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

C144H136ClF4N31O13S7 — CID 159599836

About 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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 159599836) has the molecular formula C144H136ClF4N31O13S7 and a molecular weight of 2844.79 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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: 159599836
• Molecular Formula: C144H136ClF4N31O13S7
• Molecular Weight: 2844.79 g/mol
• Exact Mass: 2841.86
• IUPAC Name: 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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: CS(=O)(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.CS(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O.Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)=O)c1=O
• InChI: InChI=1S/C31H28ClFN6O3S.C30H29FN6O3S2.C30H29FN6O2S2.C27H26N6O3S.C26H24FN7O2S/c1-43(41,42)28-9-5-2-6-20(28)19-39-29-21(16-24(30(39)40)23-7-3-4-8-25(23)32)18-35-31(37-29)36-22-10-11-27(26(33)17-22)38-14-12-34-13-15-38;1-19-9-14-41-27(19)23-15-21-17-33-30(34-22-7-8-25(24(31)16-22)36-12-10-32-11-13-36)35-28(21)37(29(23)38)18-20-5-3-4-6-26(20)42(2,39)40;1-19-9-14-40-27(19)23-15-21-17-33-30(34-22-7-8-25(24(31)16-22)36-12-10-32-11-13-36)35-28(21)37(29(23)38)18-20-5-3-4-6-26(20)41(2)39;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;1-37(36)23-5-3-2-4-17(23)16-34-24-19(12-18(14-28)25(34)35)15-30-26(32-24)31-20-6-7-22(21(27)13-20)33-10-8-29-9-11-33/h2-11,16-18,34H,12-15,19H2,1H3,(H,35,36,37);3-9,14-17,32H,10-13,18H2,1-2H3,(H,33,34,35);3-9,14-17,32H,10-13,18H2,1-2H3,(H,33,34,35);2-9,14,16,19,29H,10-13,17H2,1H3,(H,30,31,32);2-7,12-13,15,29H,8-11,16H2,1H3,(H,30,31,32)
• InChIKey: MLIHGMMADAMOMR-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 556.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 33
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2844.79
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

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-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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 159599836) is 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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 CS(=O)(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CS(=O)(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.CS(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O.Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)=O)c1=O.

What is the InChIKey of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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 MLIHGMMADAMOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O3S.C30H29FN6O3S2.C30H29FN6O2S2.C27H26N6O3S.C26H24FN7O2S/c1-43(41,42)28-9-5-2-6-20(28)19-39-29-21(16-24(30(39)40)23-7-3-4-8-25(23)32)18-35-31(37-29)36-22-10-11-27(26(33)17-22)38-14-12-34-13-15-38;1-19-9-14-41-27(19)23-15-21-17-33-30(34-22-7-8-25(24(31)16-22)36-12-10-32-11-13-36)35-28(21)37(29(23)38)18-20-5-3-4-6-26(20)42(2,39)40;1-19-9-14-40-27(19)23-15-21-17-33-30(34-22-7-8-25(24(31)16-22)36-12-10-32-11-13-36)35-28(21)37(29(23)38)18-20-5-3-4-6-26(20)41(2)39;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;1-37(36)23-5-3-2-4-17(23)16-34-24-19(12-18(14-28)25(34)35)15-30-26(32-24)31-20-6-7-22(21(27)13-20)33-10-8-29-9-11-33/h2-11,16-18,34H,12-15,19H2,1H3,(H,35,36,37);3-9,14-17,32H,10-13,18H2,1-2H3,(H,33,34,35);3-9,14-17,32H,10-13,18H2,1-2H3,(H,33,34,35);2-9,14,16,19,29H,10-13,17H2,1H3,(H,30,31,32);2-7,12-13,15,29H,8-11,16H2,1H3,(H,30,31,32).

What are the key properties of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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 2844.79 g/mol, XLogP of 20.40, 33 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-(3-methylthiophen-2-yl)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 159599836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).