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

C39H49FN8O5 — CID 146651013

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

N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146651013) has the molecular formula C39H49FN8O5 and a molecular weight of 728.87 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 146651013
• Molecular Formula: C39H49FN8O5
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.38
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cn(CC6(OC7CCCCO7)CCC6)nc5C)C4)nn23)c(OC)c1
• InChI: InChI=1S/C39H49FN8O5/c1-24-10-11-27(21-47(24)32-22-46(44-25(32)2)23-39(14-8-15-39)53-35-9-6-7-16-52-35)36-43-37-29-18-30(40)34(51-5)19-31(29)42-38(48(37)45-36)41-20-26-12-13-28(49-3)17-33(26)50-4/h12-13,17-19,22,24,27,35H,6-11,14-16,20-21,23H2,1-5H3,(H,41,42)
• InChIKey: LLLQZFMVVWICTQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146651013) is N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

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

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cn(CC6(OC7CCCCO7)CCC6)nc5C)C4)nn23)c(OC)c1.

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

The InChIKey is LLLQZFMVVWICTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN8O5/c1-24-10-11-27(21-47(24)32-22-46(44-25(32)2)23-39(14-8-15-39)53-35-9-6-7-16-52-35)36-43-37-29-18-30(40)34(51-5)19-31(29)42-38(48(37)45-36)41-20-26-12-13-28(49-3)17-33(26)50-4/h12-13,17-19,22,24,27,35H,6-11,14-16,20-21,23H2,1-5H3,(H,41,42).

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

N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 728.87 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[3-methyl-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146651013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).