N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C26H22ClN5O — CID 58087853

About N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 58087853) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
• PubChem CID: 58087853
• Molecular Formula: C26H22ClN5O
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
• SMILES: COC(c1ccc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(-c3cccnc3)cc12
• InChI: InChI=1S/C26H22ClN5O/c1-33-25(19-6-9-24(30-14-19)29-12-17-4-7-21(27)8-5-17)23-16-32-26-22(23)11-20(15-31-26)18-3-2-10-28-13-18/h2-11,13-16,25H,12H2,1H3,(H,29,30)(H,31,32)
• InChIKey: QUVRSDDDSBYBRO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 58087853) is N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COC(c1ccc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(-c3cccnc3)cc12.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

The InChIKey is QUVRSDDDSBYBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-33-25(19-6-9-24(30-14-19)29-12-17-4-7-21(27)8-5-17)23-16-32-26-22(23)11-20(15-31-26)18-3-2-10-28-13-18/h2-11,13-16,25H,12H2,1H3,(H,29,30)(H,31,32).

What are the key properties of N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?

N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 455.95 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 58087853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).