[6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine

C40H33ClN8O2 — CID 158789466

About [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine

[6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine (PubChem CID 158789466) has the molecular formula C40H33ClN8O2 and a molecular weight of 693.21 g/mol. Its IUPAC name is [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine.

Molecular Properties

• Compound Name: [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine
• PubChem CID: 158789466
• Molecular Formula: C40H33ClN8O2
• Molecular Weight: 693.21 g/mol
• Exact Mass: 692.24
• IUPAC Name: [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine
• SMILES: NCc1ccccc1.O=C(c1ccc(Cl)nc1)c1c[nH]c2ncccc12.O=C(c1ccc(NCc2ccccc2)nc1)c1c[nH]c2ncccc12
• InChI: InChI=1S/C20H16N4O.C13H8ClN3O.C7H9N/c25-19(17-13-24-20-16(17)7-4-10-21-20)15-8-9-18(23-12-15)22-11-14-5-2-1-3-6-14;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;8-6-7-4-2-1-3-5-7/h1-10,12-13H,11H2,(H,21,24)(H,22,23);1-7H,(H,15,17);1-5H,6,8H2
• InChIKey: ISBYREYMBRHVDZ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 155.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.21
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?

The IUPAC name of [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine (CID 158789466) is [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine.

What is the SMILES notation for [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?

The canonical SMILES for [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine is NCc1ccccc1.O=C(c1ccc(Cl)nc1)c1c[nH]c2ncccc12.O=C(c1ccc(NCc2ccccc2)nc1)c1c[nH]c2ncccc12.

What is the InChIKey of [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?

The InChIKey is ISBYREYMBRHVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C13H8ClN3O.C7H9N/c25-19(17-13-24-20-16(17)7-4-10-21-20)15-8-9-18(23-12-15)22-11-14-5-2-1-3-6-14;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;8-6-7-4-2-1-3-5-7/h1-10,12-13H,11H2,(H,21,24)(H,22,23);1-7H,(H,15,17);1-5H,6,8H2.

What are the key properties of [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?

[6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine has a molecular weight of 693.21 g/mol, XLogP of 7.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine is sourced from PubChem (CID 158789466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).