5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C32H34N6O2 — CID 59589990

About 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59589990) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 59589990
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: COc1cccc(CNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)c1
• InChI: InChI=1S/C32H34N6O2/c1-39-29-10-4-7-24(21-29)23-33-27-9-5-8-25(22-27)30-11-6-12-31-35-32(36-38(30)31)34-26-13-15-28(16-14-26)40-20-19-37-17-2-3-18-37/h4-16,21-22,33H,2-3,17-20,23H2,1H3,(H,34,36)
• InChIKey: RORZTMJGRKRBRB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 75.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59589990) is 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

What is the SMILES notation for 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The canonical SMILES for 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is COc1cccc(CNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)c1.

What is the InChIKey of 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The InChIKey is RORZTMJGRKRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-39-29-10-4-7-24(21-29)23-33-27-9-5-8-25(22-27)30-11-6-12-31-35-32(36-38(30)31)34-26-13-15-28(16-14-26)40-20-19-37-17-2-3-18-37/h4-16,21-22,33H,2-3,17-20,23H2,1H3,(H,34,36).

What are the key properties of 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 534.66 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59589990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).