8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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

C93H99F3N20O8S5 — CID 159816343

About 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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

8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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 (PubChem CID 159816343) has the molecular formula C93H99F3N20O8S5 and a molecular weight of 1842.28 g/mol. Its IUPAC name is 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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.

Molecular Properties

• Compound Name: 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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
• PubChem CID: 159816343
• Molecular Formula: C93H99F3N20O8S5
• Molecular Weight: 1842.28 g/mol
• Exact Mass: 1840.65
• IUPAC Name: 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2sccc2S(=O)CC(F)(F)F)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)c2ccncc2)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(CC5=C(S(=O)c6ccccc6)N(C)NN5)c4n3)cc2)C1
• InChI: InChI=1S/C32H36N8O2S.C31H32N6O4S2.C30H31F3N6O2S2/c1-38-16-6-7-23(19-38)21-12-14-25(15-13-21)34-32-33-18-24-17-27(22-10-11-22)30(41)40(29(24)35-32)20-28-31(39(2)37-36-28)43(42)26-8-4-3-5-9-26;1-3-41-27-18-24-19-33-31(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/h3-5,8-9,12-15,17-18,22-23,36-37H,6-7,10-11,16,19-20H2,1-2H3,(H,33,34,35);4-9,12-14,17-19,22H,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)
• InChIKey: NLQXWQSPDJUTJB-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 310.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.28
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	5
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 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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?

The IUPAC name of 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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 (CID 159816343) is 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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.

What is the SMILES notation for 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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?

The canonical SMILES for 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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 is C=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2sccc2S(=O)CC(F)(F)F)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)c2ccncc2)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(CC5=C(S(=O)c6ccccc6)N(C)NN5)c4n3)cc2)C1.

What is the InChIKey of 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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?

The InChIKey is NLQXWQSPDJUTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2S.C31H32N6O4S2.C30H31F3N6O2S2/c1-38-16-6-7-23(19-38)21-12-14-25(15-13-21)34-32-33-18-24-17-27(22-10-11-22)30(41)40(29(24)35-32)20-28-31(39(2)37-36-28)43(42)26-8-4-3-5-9-26;1-3-41-27-18-24-19-33-31(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/h3-5,8-9,12-15,17-18,22-23,36-37H,6-7,10-11,16,19-20H2,1-2H3,(H,33,34,35);4-9,12-14,17-19,22H,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).

What are the key properties of 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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?

8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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 has a molecular weight of 1842.28 g/mol, XLogP of 14.72, 26 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(benzenesulfinyl)-3-methyl-1,2-dihydrotriazol-5-yl]methyl]-6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]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 is sourced from PubChem (CID 159816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).