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

C37H40N8O2 — CID 71138594

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

[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone (PubChem CID 71138594) has the molecular formula C37H40N8O2 and a molecular weight of 628.78 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]piperidin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 71138594
• Molecular Formula: C37H40N8O2
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.33
• IUPAC Name: [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(C(=O)N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
• InChI: InChI=1S/C37H40N8O2/c38-33-30(6-2-17-40-33)34-42-32-12-11-31(41-35(32)45(34)28-9-7-27(8-10-28)37(39)15-3-16-37)26-4-1-5-29(24-26)43-18-13-25(14-19-43)36(46)44-20-22-47-23-21-44/h1-2,4-12,17,24-25H,3,13-16,18-23,39H2,(H2,38,40)
• InChIKey: AGFPUGFDIATFEQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]piperidin-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone (CID 71138594) is [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone.

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]piperidin-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(C(=O)N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)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]piperidin-4-yl]-morpholin-4-ylmethanone?

The InChIKey is AGFPUGFDIATFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O2/c38-33-30(6-2-17-40-33)34-42-32-12-11-31(41-35(32)45(34)28-9-7-27(8-10-28)37(39)15-3-16-37)26-4-1-5-29(24-26)43-18-13-25(14-19-43)36(46)44-20-22-47-23-21-44/h1-2,4-12,17,24-25H,3,13-16,18-23,39H2,(H2,38,40).

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]piperidin-4-yl]-morpholin-4-ylmethanone?

[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 628.78 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]piperidin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71138594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).