6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C87H93F2N17O8S4 — CID 159289814

About 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159289814) has the molecular formula C87H93F2N17O8S4 and a molecular weight of 1671.08 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159289814
• Molecular Formula: C87H93F2N17O8S4
• Molecular Weight: 1671.08 g/mol
• Exact Mass: 1669.62
• IUPAC Name: 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4CCNC(C)C4)c(F)c3)nc2n(Cc2ccncc2S(=O)(=O)C(C)C)c1=O.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccc(S(C)=O)cc5)c4n3)cc2)C1.COCCS(=O)c1ccccc1Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21
• InChI: InChI=1S/C31H35FN6O3S.C30H31FN6O3S.C26H27N5O2S2/c1-20-17-33-11-12-37(20)27-10-9-24(16-26(27)32)35-31-34-18-23-15-25(21-7-8-21)30(39)38(29(23)36-31)19-22-5-3-4-6-28(22)42(40)14-13-41-2;1-5-20-13-23-15-34-30(35-24-6-7-25(26(31)14-24)21-9-11-33-19(4)12-21)36-28(23)37(29(20)38)17-22-8-10-32-16-27(22)41(39,40)18(2)3;1-30-13-14-34-23(17-30)19-5-8-21(9-6-19)28-26-27-15-20-7-12-24(32)31(25(20)29-26)16-18-3-10-22(11-4-18)35(2)33/h3-6,9-10,15-16,18,20-21,33H,7-8,11-14,17,19H2,1-2H3,(H,34,35,36);1,6-8,10,13-16,18-19,21,33H,9,11-12,17H2,2-4H3,(H,34,35,36);3-12,15,23H,13-14,16-17H2,1-2H3,(H,27,28,29)
• InChIKey: KZYWRQVGRNXSJU-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 300.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.08
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159289814) is 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(C4CCNC(C)C4)c(F)c3)nc2n(Cc2ccncc2S(=O)(=O)C(C)C)c1=O.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccc(S(C)=O)cc5)c4n3)cc2)C1.COCCS(=O)c1ccccc1Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.

What is the InChIKey of 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KZYWRQVGRNXSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3S.C30H31FN6O3S.C26H27N5O2S2/c1-20-17-33-11-12-37(20)27-10-9-24(16-26(27)32)35-31-34-18-23-15-25(21-7-8-21)30(39)38(29(23)36-31)19-22-5-3-4-6-28(22)42(40)14-13-41-2;1-5-20-13-23-15-34-30(35-24-6-7-25(26(31)14-24)21-9-11-33-19(4)12-21)36-28(23)37(29(20)38)17-22-8-10-32-16-27(22)41(39,40)18(2)3;1-30-13-14-34-23(17-30)19-5-8-21(9-6-19)28-26-27-15-20-7-12-24(32)31(25(20)29-26)16-18-3-10-22(11-4-18)35(2)33/h3-6,9-10,15-16,18,20-21,33H,7-8,11-14,17,19H2,1-2H3,(H,34,35,36);1,6-8,10,13-16,18-19,21,33H,9,11-12,17H2,2-4H3,(H,34,35,36);3-12,15,23H,13-14,16-17H2,1-2H3,(H,27,28,29).

What are the key properties of 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1671.08 g/mol, XLogP of 12.33, 23 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(2-methoxyethylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(2-methylpiperidin-4-yl)anilino]-8-[(3-propan-2-ylsulfonyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinylphenyl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159289814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).