3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide

C31H31N7O2 — CID 71138481

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide

3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide (PubChem CID 71138481) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide
• PubChem CID: 71138481
• Molecular Formula: C31H31N7O2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.25
• IUPAC Name: 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide
• SMILES: C[C@@H](O)CNC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
• InChI: InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m1/s1
• InChIKey: DOCHXEHAHKHVRX-LJQANCHMSA-N
• XLogP: 4.18
• TPSA: 144.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide?

The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide (CID 71138481) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide.

What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide?

The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide is C[C@@H](O)CNC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.

What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide?

The InChIKey is DOCHXEHAHKHVRX-LJQANCHMSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m1/s1.

What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide?

3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide has a molecular weight of 533.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-[(2R)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 71138481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).