6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C91H95F3N20O9S7 — CID 158441596

About 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158441596) has the molecular formula C91H95F3N20O9S7 and a molecular weight of 1894.35 g/mol. Its IUPAC name is 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158441596
• Molecular Formula: C91H95F3N20O9S7
• Molecular Weight: 1894.35 g/mol
• Exact Mass: 1892.56
• IUPAC Name: 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2sccc2S(=O)CC(F)(F)F)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnsc2S(=O)(=O)c2nccs2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C31H32N6O4S2.C30H31F3N6O2S2.C30H32N8O3S3/c1-3-41-27-18-24-19-33-31(34-25-6-4-21(5-7-25)22-10-15-36(2)16-11-22)35-28(24)37(29(27)38)20-23-12-17-42-30(23)43(39,40)26-8-13-32-14-9-26;1-19(20-3-4-20)24-15-21-16-34-29(35-22-5-7-23(8-6-22)38-12-10-37(2)11-13-38)36-27(21)39(28(24)40)17-25-26(9-14-42-25)43(41)18-30(31,32)33;1-18(2)20(4)24-14-21-15-33-29(35-23-5-6-25(19(3)13-23)37-10-7-31-8-11-37)36-26(21)38(27(24)39)17-22-16-34-43-28(22)44(40,41)30-32-9-12-42-30/h4-9,12-14,17-19,22H,3,10-11,15-16,20H2,1-2H3,(H,33,34,35);5-9,14-16,20H,1,3-4,10-13,17-18H2,2H3,(H,34,35,36);5-6,9,12-16,18,31H,4,7-8,10-11,17H2,1-3H3,(H,33,35,36)
• InChIKey: HCWOASYYKYZIKR-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 337.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.35
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

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-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158441596) is 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2sccc2S(=O)CC(F)(F)F)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnsc2S(=O)(=O)c2nccs2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)c2ccncc2)c1=O.

What is the InChIKey of 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HCWOASYYKYZIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S2.C30H31F3N6O2S2.C30H32N8O3S3/c1-3-41-27-18-24-19-33-31(34-25-6-4-21(5-7-25)22-10-15-36(2)16-11-22)35-28(24)37(29(27)38)20-23-12-17-42-30(23)43(39,40)26-8-13-32-14-9-26;1-19(20-3-4-20)24-15-21-16-34-29(35-22-5-7-23(8-6-22)38-12-10-37(2)11-13-38)36-27(21)39(28(24)40)17-25-26(9-14-42-25)43(41)18-30(31,32)33;1-18(2)20(4)24-14-21-15-33-29(35-23-5-6-25(19(3)13-23)37-10-7-31-8-11-37)36-26(21)38(27(24)39)17-22-16-34-43-28(22)44(40,41)30-32-9-12-42-30/h4-9,12-14,17-19,22H,3,10-11,15-16,20H2,1-2H3,(H,33,34,35);5-9,14-16,20H,1,3-4,10-13,17-18H2,2H3,(H,34,35,36);5-6,9,12-16,18,31H,4,7-8,10-11,17H2,1-3H3,(H,33,35,36).

What are the key properties of 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1894.35 g/mol, XLogP of 15.29, 27 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfinyl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyridin-4-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158441596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).