1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde

C65H81F5N16O8 — CID 165019014

About 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde

1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 165019014) has the molecular formula C65H81F5N16O8 and a molecular weight of 1309.46 g/mol. Its IUPAC name is 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165019014
• Molecular Formula: C65H81F5N16O8
• Molecular Weight: 1309.46 g/mol
• Exact Mass: 1308.63
• IUPAC Name: 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.COc1cc2nc(N)n3nc(C4CCC(C)N(c5cnn(CC6(O)CCC6)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(CC6(OC7CCCCO7)CCC6)c5)C4)nn23)c(OC)c1.O=CC(F)(F)F
• InChI: InChI=1S/C38H47FN8O5.C24H29FN8O2.C2HF3O.CH4/c1-24-9-10-26(21-46(24)27-20-41-45(22-27)23-38(13-7-14-38)52-34-8-5-6-15-51-34)35-43-36-29-17-30(39)33(50-4)18-31(29)42-37(47(36)44-35)40-19-25-11-12-28(48-2)16-32(25)49-3;1-14-4-5-15(11-32(14)16-10-27-31(12-16)13-24(34)6-3-7-24)21-29-22-17-8-18(25)20(35-2)9-19(17)28-23(26)33(22)30-21;3-2(4,5)1-6;/h11-12,16-18,20,22,24,26,34H,5-10,13-15,19,21,23H2,1-4H3,(H,40,42);8-10,12,14-15,34H,3-7,11,13H2,1-2H3,(H2,26,28);1H;1H4
• InChIKey: KWHPQEHIYNUSML-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.46
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde (CID 165019014) is 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde is C.COc1cc2nc(N)n3nc(C4CCC(C)N(c5cnn(CC6(O)CCC6)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(CC6(OC7CCCCO7)CCC6)c5)C4)nn23)c(OC)c1.O=CC(F)(F)F.

What is the InChIKey of 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is KWHPQEHIYNUSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN8O5.C24H29FN8O2.C2HF3O.CH4/c1-24-9-10-26(21-46(24)27-20-41-45(22-27)23-38(13-7-14-38)52-34-8-5-6-15-51-34)35-43-36-29-17-30(39)33(50-4)18-31(29)42-37(47(36)44-35)40-19-25-11-12-28(48-2)16-32(25)49-3;1-14-4-5-15(11-32(14)16-10-27-31(12-16)13-24(34)6-3-7-24)21-29-22-17-8-18(25)20(35-2)9-19(17)28-23(26)33(22)30-21;3-2(4,5)1-6;/h11-12,16-18,20,22,24,26,34H,5-10,13-15,19,21,23H2,1-4H3,(H,40,42);8-10,12,14-15,34H,3-7,11,13H2,1-2H3,(H2,26,28);1H;1H4.

What are the key properties of 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde?

1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1309.46 g/mol, XLogP of 10.76, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[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]methyl]cyclobutan-1-ol;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165019014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).