3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide

C31H33N7O2 — CID 163603240

About 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide

3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 163603240) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide
• PubChem CID: 163603240
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide
• SMILES: CN(CCO)C(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(C4=CC=C(C5(N)CCC5)CC4)c3n2)c1
• InChI: InChI=1S/C31H33N7O2/c1-37(17-18-39)30(40)21-6-2-5-20(19-21)25-12-13-26-29(35-25)38(28(36-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-8,10,12-13,16,19,39H,4,9,11,14-15,17-18,33H2,1H3,(H2,32,34)
• InChIKey: GZNKDWCWGBTPGX-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 136.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 163603240) is 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide.

What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide is CN(CCO)C(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(C4=CC=C(C5(N)CCC5)CC4)c3n2)c1.

What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The InChIKey is GZNKDWCWGBTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-37(17-18-39)30(40)21-6-2-5-20(19-21)25-12-13-26-29(35-25)38(28(36-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-8,10,12-13,16,19,39H,4,9,11,14-15,17-18,33H2,1H3,(H2,32,34).

What are the key properties of 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide?

3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 535.65 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1-aminocyclobutyl)cyclohexa-1,3-dien-1-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 163603240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).