[(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol

C26H24ClN5O — CID 130428235

About [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol

[(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol (PubChem CID 130428235) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol
• PubChem CID: 130428235
• Molecular Formula: C26H24ClN5O
• Molecular Weight: 457.97 g/mol
• Exact Mass: 457.17
• IUPAC Name: [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol
• SMILES: Cc1cnc2ccc(Cc3cc(C(O)NCc4cc5c(Cl)c[nH]c5nc4C)ccn3)cc2c1
• InChI: InChI=1S/C26H24ClN5O/c1-15-7-19-8-17(3-4-24(19)29-12-15)9-21-10-18(5-6-28-21)26(33)31-13-20-11-22-23(27)14-30-25(22)32-16(20)2/h3-8,10-12,14,26,31,33H,9,13H2,1-2H3,(H,30,32)
• InChIKey: UCLOUDROUQHPNL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol?

The IUPAC name of [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol (CID 130428235) is [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol.

What is the SMILES notation for [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol?

The canonical SMILES for [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol is Cc1cnc2ccc(Cc3cc(C(O)NCc4cc5c(Cl)c[nH]c5nc4C)ccn3)cc2c1.

What is the InChIKey of [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol?

The InChIKey is UCLOUDROUQHPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-15-7-19-8-17(3-4-24(19)29-12-15)9-21-10-18(5-6-28-21)26(33)31-13-20-11-22-23(27)14-30-25(22)32-16(20)2/h3-8,10-12,14,26,31,33H,9,13H2,1-2H3,(H,30,32).

What are the key properties of [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol?

[(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol has a molecular weight of 457.97 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol is sourced from PubChem (CID 130428235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).