N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C27H29FN8O2 — CID 167359153

About N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 167359153) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 167359153
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: COc1ccc(CNc2nc3c(F)cccc3c3nc(C4CCCN(c5cnn(C)c5)C4)nn23)c(OC)c1
• InChI: InChI=1S/C27H29FN8O2/c1-34-16-19(14-30-34)35-11-5-6-18(15-35)25-32-26-21-7-4-8-22(28)24(21)31-27(36(26)33-25)29-13-17-9-10-20(37-2)12-23(17)38-3/h4,7-10,12,14,16,18H,5-6,11,13,15H2,1-3H3,(H,29,31)
• InChIKey: ILLLGXXKJDMCCS-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 94.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 167359153) is N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-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]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1ccc(CNc2nc3c(F)cccc3c3nc(C4CCCN(c5cnn(C)c5)C4)nn23)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The InChIKey is ILLLGXXKJDMCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-34-16-19(14-30-34)35-11-5-6-18(15-35)25-32-26-21-7-4-8-22(28)24(21)31-27(36(26)33-25)29-13-17-9-10-20(37-2)12-23(17)38-3/h4,7-10,12,14,16,18H,5-6,11,13,15H2,1-3H3,(H,29,31).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 516.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 167359153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).