8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C₉₂H₉₃ClF₂N₂₄O₉S₃ — CID 158073043

About 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158073043) has the molecular formula C₉₂H₉₃ClF₂N₂₄O₉S₃ and a molecular weight of 1848.56 g/mol. Its IUPAC name is 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158073043
• Molecular Formula: C₉₂H₉₃ClF₂N₂₄O₉S₃
• Molecular Weight: 1848.56 g/mol
• Exact Mass: 1846.64
• IUPAC Name: 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ncccc2S(=O)(=O)CCN(C)C)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4cnccc4S(=O)c4ccccc4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnncc2S(=O)(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C33H32FN7O2S.C30H33FN8O3S.C29H28ClN9O4S/c1-21-17-36-13-14-40(21)29-10-9-25(16-28(29)34)38-33-37-19-23-15-27(22-7-8-22)32(42)41(31(23)39-33)20-24-18-35-12-11-30(24)44(43)26-5-3-2-4-6-26;1-5-21-15-22-17-34-30(35-23-8-9-26(24(31)16-23)38-12-11-32-20(2)18-38)36-28(22)39(29(21)40)19-25-27(7-6-10-33-25)43(41,42)14-13-37(3)4;1-2-43-25-13-19-15-33-29(36-21-3-4-24(23(30)14-21)38-11-9-32-10-12-38)37-27(19)39(28(25)40)18-20-16-34-35-17-26(20)44(41,42)22-5-7-31-8-6-22/h2-6,9-12,15-16,18-19,21-22,36H,7-8,13-14,17,20H2,1H3,(H,37,38,39);1,6-10,15-17,20,32H,11-14,18-19H2,2-4H3,(H,34,35,36);3-8,13-17,32H,2,9-12,18H2,1H3,(H,33,36,37)
• InChIKey: FMAQISMJTOMGBZ-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 387.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1848.56
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158073043) is 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ncccc2S(=O)(=O)CCN(C)C)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4cnccc4S(=O)c4ccccc4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnncc2S(=O)(=O)c2ccncc2)c1=O.

What is the InChIKey of 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FMAQISMJTOMGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O2S.C30H33FN8O3S.C29H28ClN9O4S/c1-21-17-36-13-14-40(21)29-10-9-25(16-28(29)34)38-33-37-19-23-15-27(22-7-8-22)32(42)41(31(23)39-33)20-24-18-35-12-11-30(24)44(43)26-5-3-2-4-6-26;1-5-21-15-22-17-34-30(35-23-8-9-26(24(31)16-23)38-12-11-32-20(2)18-38)36-28(22)39(29(21)40)19-25-27(7-6-10-33-25)43(41,42)14-13-37(3)4;1-2-43-25-13-19-15-33-29(36-21-3-4-24(23(30)14-21)38-11-9-32-10-12-38)37-27(19)39(28(25)40)18-20-16-34-35-17-26(20)44(41,42)22-5-7-31-8-6-22/h2-6,9-12,15-16,18-19,21-22,36H,7-8,13-14,17,20H2,1H3,(H,37,38,39);1,6-10,15-17,20,32H,11-14,18-19H2,2-4H3,(H,34,35,36);3-8,13-17,32H,2,9-12,18H2,1H3,(H,33,36,37).

What are the key properties of 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1848.56 g/mol, XLogP of 10.25, 26 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(benzenesulfinyl)-3-pyridinyl]methyl]-6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(5-pyridin-4-ylsulfonylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethylsulfonyl]-2-pyridinyl]methyl]-6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158073043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158073043 — identifiers, structure, computed properties (public domain)

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