4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride

C31H30ClN7O2 — CID 53262176

About 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride

4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride (PubChem CID 53262176) has the molecular formula C31H30ClN7O2 and a molecular weight of 568.08 g/mol. Its IUPAC name is 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride
• PubChem CID: 53262176
• Molecular Formula: C31H30ClN7O2
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.21
• IUPAC Name: 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride
• SMILES: Cl.Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCOCC4=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
• InChI: InChI=1S/C31H29N7O2.ClH/c32-28-24(6-2-15-34-28)29-36-26-12-11-25(20-4-1-5-23(18-20)37-16-17-40-19-27(37)39)35-30(26)38(29)22-9-7-21(8-10-22)31(33)13-3-14-31;/h1-2,4-12,15,18H,3,13-14,16-17,19,33H2,(H2,32,34);1H
• InChIKey: WLWGCFGOKMXSEL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride?

The IUPAC name of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride (CID 53262176) is 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride.

What is the SMILES notation for 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride?

The canonical SMILES for 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride is Cl.Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCOCC4=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.

What is the InChIKey of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride?

The InChIKey is WLWGCFGOKMXSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2.ClH/c32-28-24(6-2-15-34-28)29-36-26-12-11-25(20-4-1-5-23(18-20)37-16-17-40-19-27(37)39)35-30(26)38(29)22-9-7-21(8-10-22)31(33)13-3-14-31;/h1-2,4-12,15,18H,3,13-14,16-17,19,33H2,(H2,32,34);1H.

What are the key properties of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride?

4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride has a molecular weight of 568.08 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one;hydrochloride is sourced from PubChem (CID 53262176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).