6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C103H111N17O9S3 — CID 158663179

About 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158663179) has the molecular formula C103H111N17O9S3 and a molecular weight of 1827.33 g/mol. Its IUPAC name is 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158663179
• Molecular Formula: C103H111N17O9S3
• Molecular Weight: 1827.33 g/mol
• Exact Mass: 1825.79
• IUPAC Name: 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(C)(=O)c1cccc(Cn2c(=O)c(C3CCCCN3C)cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc32)c1.CC(C)S(=O)c1ccc(Cn2c(=O)c(C(=O)c3ccccc3)cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc32)cc1.COCCS(=O)(=O)c1ccccc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21
• InChI: InChI=1S/C35H38N6O4S.C35H35N5O3S.C33H38N6O2S/c1-39-18-17-26(23-39)25-13-15-29(16-14-25)37-35-36-22-28-21-31(40(2)30-10-5-4-6-11-30)34(42)41(33(28)38-35)24-27-9-7-8-12-32(27)46(43,44)20-19-45-3;1-23(2)44(43)30-14-8-24(9-15-30)22-40-33-28(20-31(34(40)42)32(41)27-6-4-3-5-7-27)21-37-35(39-33)38-29-12-10-25(11-13-29)26-16-18-36-19-17-26;1-38-18-5-4-9-30(38)29-20-26-21-35-33(36-27-12-10-24(11-13-27)25-14-16-34-17-15-25)37-31(26)39(32(29)40)22-23-7-6-8-28(19-23)42(2,3)41/h4-16,21-22,26H,17-20,23-24H2,1-3H3,(H,36,37,38);3-15,20-21,23,26,36H,16-19,22H2,1-2H3,(H,37,38,39);6-8,10-14,19-21,30,34H,2,4-5,9,15-18,22H2,1,3H3,(H,35,36,37)
• InChIKey: ICZZUIZDRVXZCM-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 307.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.33
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158663179) is 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(C)(=O)c1cccc(Cn2c(=O)c(C3CCCCN3C)cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc32)c1.CC(C)S(=O)c1ccc(Cn2c(=O)c(C(=O)c3ccccc3)cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc32)cc1.COCCS(=O)(=O)c1ccccc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21.

What is the InChIKey of 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ICZZUIZDRVXZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4S.C35H35N5O3S.C33H38N6O2S/c1-39-18-17-26(23-39)25-13-15-29(16-14-25)37-35-36-22-28-21-31(40(2)30-10-5-4-6-11-30)34(42)41(33(28)38-35)24-27-9-7-8-12-32(27)46(43,44)20-19-45-3;1-23(2)44(43)30-14-8-24(9-15-30)22-40-33-28(20-31(34(40)42)32(41)27-6-4-3-5-7-27)21-37-35(39-33)38-29-12-10-25(11-13-29)26-16-18-36-19-17-26;1-38-18-5-4-9-30(38)29-20-26-21-35-33(36-27-12-10-24(11-13-27)25-14-16-34-17-15-25)37-31(26)39(32(29)40)22-23-7-6-8-28(19-23)42(2,3)41/h4-16,21-22,26H,17-20,23-24H2,1-3H3,(H,36,37,38);3-15,20-21,23,26,36H,16-19,22H2,1-2H3,(H,37,38,39);6-8,10-14,19-21,30,34H,2,4-5,9,15-18,22H2,1,3H3,(H,35,36,37).

What are the key properties of 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1827.33 g/mol, XLogP of 15.81, 27 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzoyl-2-(4-piperidin-4-ylanilino)-8-[(4-propan-2-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)phenyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158663179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).