3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C33H35N7O — CID 71138717

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 71138717) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 71138717
• Molecular Formula: C33H35N7O
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.29
• IUPAC Name: 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: C[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C[C@H](C)O1
• InChI: InChI=1S/C33H35N7O/c1-21-19-39(20-22(2)41-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)40(31(38-29)27-8-4-17-36-30(27)34)25-11-9-24(10-12-25)33(35)15-5-16-33/h3-4,6-14,17-18,21-22H,5,15-16,19-20,35H2,1-2H3,(H2,34,36)/t21-,22+
• InChIKey: LZWGJFSNUBMYRN-SZPZYZBQSA-N
• XLogP: 5.68
• TPSA: 108.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 71138717) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is C[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C[C@H](C)O1.

What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is LZWGJFSNUBMYRN-SZPZYZBQSA-N. The full InChI is InChI=1S/C33H35N7O/c1-21-19-39(20-22(2)41-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)40(31(38-29)27-8-4-17-36-30(27)34)25-11-9-24(10-12-25)33(35)15-5-16-33/h3-4,6-14,17-18,21-22H,5,15-16,19-20,35H2,1-2H3,(H2,34,36)/t21-,22+.

What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 545.69 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 71138717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).