3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde

C60H77F5N16O7 — CID 165066231

About 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde

3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 165066231) has the molecular formula C60H77F5N16O7 and a molecular weight of 1229.37 g/mol. Its IUPAC name is 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165066231
• Molecular Formula: C60H77F5N16O7
• Molecular Weight: 1229.37 g/mol
• Exact Mass: 1228.61
• IUPAC Name: 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.COc1cc2nc(N)n3nc(C4CCC(C)N(c5cnn(C(C)C(C)(C)O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(C(C)C(C)(C)O)c5)C4)nn23)c(OC)c1.O=CC(F)(F)F
• InChI: InChI=1S/C33H41FN8O4.C24H31FN8O2.C2HF3O.CH4/c1-19-8-9-22(17-40(19)23-16-36-41(18-23)20(2)33(3,4)43)30-38-31-25-13-26(34)29(46-7)14-27(25)37-32(42(31)39-30)35-15-21-10-11-24(44-5)12-28(21)45-6;1-13-6-7-15(11-31(13)16-10-27-32(12-16)14(2)24(3,4)34)21-29-22-17-8-18(25)20(35-5)9-19(17)28-23(26)33(22)30-21;3-2(4,5)1-6;/h10-14,16,18-20,22,43H,8-9,15,17H2,1-7H3,(H,35,37);8-10,12-15,34H,6-7,11H2,1-5H3,(H2,26,28);1H;1H4
• InChIKey: RZWYCHKLYJLHOW-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 260.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.37
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde (CID 165066231) is 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde is C.COc1cc2nc(N)n3nc(C4CCC(C)N(c5cnn(C(C)C(C)(C)O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(C(C)C(C)(C)O)c5)C4)nn23)c(OC)c1.O=CC(F)(F)F.

What is the InChIKey of 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is RZWYCHKLYJLHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O4.C24H31FN8O2.C2HF3O.CH4/c1-19-8-9-22(17-40(19)23-16-36-41(18-23)20(2)33(3,4)43)30-38-31-25-13-26(34)29(46-7)14-27(25)37-32(42(31)39-30)35-15-21-10-11-24(44-5)12-28(21)45-6;1-13-6-7-15(11-31(13)16-10-27-32(12-16)14(2)24(3,4)34)21-29-22-17-8-18(25)20(35-5)9-19(17)28-23(26)33(22)30-21;3-2(4,5)1-6;/h10-14,16,18-20,22,43H,8-9,15,17H2,1-7H3,(H,35,37);8-10,12-15,34H,6-7,11H2,1-5H3,(H2,26,28);1H;1H4.

What are the key properties of 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde?

3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1229.37 g/mol, XLogP of 10.05, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165066231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).