5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine

C29H30ClN7O3 — CID 134455585

About 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine

5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455585) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455585
• Molecular Formula: C29H30ClN7O3
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.21
• IUPAC Name: 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine
• SMILES: COc1c(Nc2cc(Cl)nc3c2nc(COCc2ccccc2)n3C2CCCCO2)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C29H30ClN7O3/c1-36-18-31-28(35-36)20-11-8-12-21(27(20)38-2)32-22-15-23(30)33-29-26(22)34-24(37(29)25-13-6-7-14-40-25)17-39-16-19-9-4-3-5-10-19/h3-5,8-12,15,18,25H,6-7,13-14,16-17H2,1-2H3,(H,32,33)
• InChIKey: NAFUTFSBEMSNJV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 101.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine (CID 134455585) is 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine is COc1c(Nc2cc(Cl)nc3c2nc(COCc2ccccc2)n3C2CCCCO2)cccc1-c1ncn(C)n1.

What is the InChIKey of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is NAFUTFSBEMSNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-36-18-31-28(35-36)20-11-8-12-21(27(20)38-2)32-22-15-23(30)33-29-26(22)34-24(37(29)25-13-6-7-14-40-25)17-39-16-19-9-4-3-5-10-19/h3-5,8-12,15,18,25H,6-7,13-14,16-17H2,1-2H3,(H,32,33).

What are the key properties of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine?

5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 560.06 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).