3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C31H33N7O2S — CID 123542681

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 123542681) has the molecular formula C31H33N7O2S and a molecular weight of 567.72 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-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-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 123542681
• Molecular Formula: C31H33N7O2S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.24
• IUPAC Name: 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCS(O)(O)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
• InChI: InChI=1S/C31H33N7O2S/c32-28-25(6-2-15-34-28)29-36-27-12-11-26(21-4-1-5-24(20-21)37-16-18-41(39,40)19-17-37)35-30(27)38(29)23-9-7-22(8-10-23)31(33)13-3-14-31/h1-2,4-12,15,20,39-40H,3,13-14,16-19,33H2,(H2,32,34)
• InChIKey: FLYQJBQOKPKNQH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 139.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-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-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 123542681) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-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-(1,1-dihydroxy-1,4-thiazinan-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-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCS(O)(O)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.

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

The InChIKey is FLYQJBQOKPKNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2S/c32-28-25(6-2-15-34-28)29-36-27-12-11-26(21-4-1-5-24(20-21)37-16-18-41(39,40)19-17-37)35-30(27)38(29)23-9-7-22(8-10-23)31(33)13-3-14-31/h1-2,4-12,15,20,39-40H,3,13-14,16-19,33H2,(H2,32,34).

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

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 567.72 g/mol, XLogP of 5.64, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 123542681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).