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

C34H36N8O — CID 71138545

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

1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 71138545) has the molecular formula C34H36N8O and a molecular weight of 572.72 g/mol. Its IUPAC name is 1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 71138545
• Molecular Formula: C34H36N8O
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.30
• IUPAC Name: 1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
• InChI: InChI=1S/C34H36N8O/c1-37-33(43)22-14-19-41(20-15-22)26-6-2-5-23(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-38-30(27)35)25-10-8-24(9-11-25)34(36)16-4-17-34/h2-3,5-13,18,21-22H,4,14-17,19-20,36H2,1H3,(H2,35,38)(H,37,43)
• InChIKey: STFQRHJMDONODN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 127.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide (CID 71138545) is 1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.

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

The InChIKey is STFQRHJMDONODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O/c1-37-33(43)22-14-19-41(20-15-22)26-6-2-5-23(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-38-30(27)35)25-10-8-24(9-11-25)34(36)16-4-17-34/h2-3,5-13,18,21-22H,4,14-17,19-20,36H2,1H3,(H2,35,38)(H,37,43).

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

1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 572.72 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 71138545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).