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

C33H36N8O — CID 170086941

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

N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide (PubChem CID 170086941) has the molecular formula C33H36N8O and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide
• PubChem CID: 170086941
• Molecular Formula: C33H36N8O
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide
• SMILES: CC(=O)N(C)CCN(C)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
• InChI: InChI=1S/C33H36N8O/c1-22(42)39(2)19-20-40(3)26-8-4-7-23(21-26)28-14-15-29-32(37-28)41(31(38-29)27-9-5-18-36-30(27)34)25-12-10-24(11-13-25)33(35)16-6-17-33/h4-5,7-15,18,21H,6,16-17,19-20,35H2,1-3H3,(H2,34,36)
• InChIKey: NXDAKMHFODDUNR-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide (CID 170086941) is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide.

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

The canonical SMILES for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide is CC(=O)N(C)CCN(C)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.

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

The InChIKey is NXDAKMHFODDUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O/c1-22(42)39(2)19-20-40(3)26-8-4-7-23(21-26)28-14-15-29-32(37-28)41(31(38-29)27-9-5-18-36-30(27)34)25-12-10-24(11-13-25)33(35)16-6-17-33/h4-5,7-15,18,21H,6,16-17,19-20,35H2,1-3H3,(H2,34,36).

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

N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide has a molecular weight of 560.71 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-methylanilino]ethyl]-N-methylacetamide is sourced from PubChem (CID 170086941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).