6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C94H103ClF4N18O12S3 — CID 160514733

About 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160514733) has the molecular formula C94H103ClF4N18O12S3 and a molecular weight of 1884.62 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160514733
• Molecular Formula: C94H103ClF4N18O12S3
• Molecular Weight: 1884.62 g/mol
• Exact Mass: 1882.68
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cccn2S(=O)(=O)C(C)C)c1=O)C1CCOCC1.COCCS(=O)c1ccoc1Cn1c(=O)c(-c2ccc(C)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1ccoc1S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C34H42FN7O4S.C33H32ClF3N6O4S.C27H29N5O4S/c1-21(2)47(44,45)42-12-6-7-28(42)20-41-32-26(15-29(33(41)43)24(5)25-10-13-46-14-11-25)17-36-34(39-32)38-27-8-9-31(30(35)16-27)40-18-22(3)37-23(4)19-40;1-20-3-5-23(26(34)15-20)24-16-21-18-39-32(40-22-4-6-27(25(17-22)33(35,36)37)42-10-8-38-9-11-42)41-30(21)43(31(24)44)19-28-29(7-12-47-28)48(45)14-13-46-2;33-24-10-7-20-16-29-27(30-22-8-5-18(6-9-22)19-11-13-28-15-19)31-25(20)32(24)17-21-12-14-36-26(21)37(34,35)23-3-1-2-4-23/h6-9,12,15-17,21-23,25,37H,5,10-11,13-14,18-20H2,1-4H3,(H,36,38,39);3-7,12,15-18,38H,8-11,13-14,19H2,1-2H3,(H,39,40,41);5-10,12,14,16,19,23,28H,1-4,11,13,15,17H2,(H,29,30,31)/t22-,23+
• InChIKey: QTMRAZQGFHDMQZ-AJFFIPFFSA-N
• XLogP: 14.69
• TPSA: 357.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1884.62
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160514733) is 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cccn2S(=O)(=O)C(C)C)c1=O)C1CCOCC1.COCCS(=O)c1ccoc1Cn1c(=O)c(-c2ccc(C)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1ccoc1S(=O)(=O)C1CCCC1.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QTMRAZQGFHDMQZ-AJFFIPFFSA-N. The full InChI is InChI=1S/C34H42FN7O4S.C33H32ClF3N6O4S.C27H29N5O4S/c1-21(2)47(44,45)42-12-6-7-28(42)20-41-32-26(15-29(33(41)43)24(5)25-10-13-46-14-11-25)17-36-34(39-32)38-27-8-9-31(30(35)16-27)40-18-22(3)37-23(4)19-40;1-20-3-5-23(26(34)15-20)24-16-21-18-39-32(40-22-4-6-27(25(17-22)33(35,36)37)42-10-8-38-9-11-42)41-30(21)43(31(24)44)19-28-29(7-12-47-28)48(45)14-13-46-2;33-24-10-7-20-16-29-27(30-22-8-5-18(6-9-22)19-11-13-28-15-19)31-25(20)32(24)17-21-12-14-36-26(21)37(34,35)23-3-1-2-4-23/h6-9,12,15-17,21-23,25,37H,5,10-11,13-14,18-20H2,1-4H3,(H,36,38,39);3-7,12,15-18,38H,8-11,13-14,19H2,1-2H3,(H,39,40,41);5-10,12,14,16,19,23,28H,1-4,11,13,15,17H2,(H,29,30,31)/t22-,23+;;.

What are the key properties of 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1884.62 g/mol, XLogP of 14.69, 26 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-8-[[3-(2-methoxyethylsulfinyl)furan-2-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylsulfonylfuran-3-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[(1-propan-2-ylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160514733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).