3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane

C31H35N7 — CID 171494600

About 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane

3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (PubChem CID 171494600) has the molecular formula C31H35N7 and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane.

Molecular Properties

• Compound Name: 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
• PubChem CID: 171494600
• Molecular Formula: C31H35N7
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.30
• IUPAC Name: 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
• SMILES: CC.CC1=CC(c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CC6CCC5CN6)cc4)c3n2)=C1
• InChI: InChI=1S/C29H29N7.C2H6/c1-18-13-20(14-18)25-10-11-26-29(33-25)36(28(34-26)24-3-2-12-31-27(24)30)22-7-4-19(5-8-22)16-35-17-21-6-9-23(35)15-32-21;1-2/h2-5,7-8,10-14,21,23,32H,6,9,15-17H2,1H3,(H2,30,31);1-2H3
• InChIKey: RMSFDYJTBDLIRR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The IUPAC name of 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (CID 171494600) is 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane.

What is the SMILES notation for 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The canonical SMILES for 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane is CC.CC1=CC(c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CC6CCC5CN6)cc4)c3n2)=C1.

What is the InChIKey of 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The InChIKey is RMSFDYJTBDLIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7.C2H6/c1-18-13-20(14-18)25-10-11-26-29(33-25)36(28(34-26)24-3-2-12-31-27(24)30)22-7-4-19(5-8-22)16-35-17-21-6-9-23(35)15-32-21;1-2/h2-5,7-8,10-14,21,23,32H,6,9,15-17H2,1H3,(H2,30,31);1-2H3.

What are the key properties of 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane has a molecular weight of 505.67 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-5-(3-methylcyclobuta-1,3-dien-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane is sourced from PubChem (CID 171494600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).