2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile

C28H33N7O3 — CID 137360155

About 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile

2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile (PubChem CID 137360155) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile
• PubChem CID: 137360155
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile
• SMILES: COc1ccc(CNc2nc3c(OC)cccc3c3nc(C4CCCN(C(C)(C)C#N)C4)nn23)c(OC)c1
• InChI: InChI=1S/C28H33N7O3/c1-28(2,17-29)34-13-7-8-19(16-34)25-32-26-21-9-6-10-22(37-4)24(21)31-27(35(26)33-25)30-15-18-11-12-20(36-3)14-23(18)38-5/h6,9-12,14,19H,7-8,13,15-16H2,1-5H3,(H,30,31)
• InChIKey: MYEMWMWQMFNVCO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 109.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile (CID 137360155) is 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile is COc1ccc(CNc2nc3c(OC)cccc3c3nc(C4CCCN(C(C)(C)C#N)C4)nn23)c(OC)c1.

What is the InChIKey of 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile?

The InChIKey is MYEMWMWQMFNVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-28(2,17-29)34-13-7-8-19(16-34)25-32-26-21-9-6-10-22(37-4)24(21)31-27(35(26)33-25)30-15-18-11-12-20(36-3)14-23(18)38-5/h6,9-12,14,19H,7-8,13,15-16H2,1-5H3,(H,30,31).

What are the key properties of 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile?

2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile has a molecular weight of 515.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 137360155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).