3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C27H27N7 — CID 171495198

About 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171495198) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171495198
• Molecular Formula: C27H27N7
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.23
• IUPAC Name: 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: CC1=CC(c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCNCC5)cc4)c3n2)=C1
• InChI: InChI=1S/C27H27N7/c1-18-15-20(16-18)23-8-9-24-27(31-23)34(26(32-24)22-3-2-10-30-25(22)28)21-6-4-19(5-7-21)17-33-13-11-29-12-14-33/h2-10,15-16,29H,11-14,17H2,1H3,(H2,28,30)
• InChIKey: YIXZVBZWXPDINC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171495198) is 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

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

The canonical SMILES for 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CC1=CC(c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCNCC5)cc4)c3n2)=C1.

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

The InChIKey is YIXZVBZWXPDINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1-18-15-20(16-18)23-8-9-24-27(31-23)34(26(32-24)22-3-2-10-30-25(22)28)21-6-4-19(5-7-21)17-33-13-11-29-12-14-33/h2-10,15-16,29H,11-14,17H2,1H3,(H2,28,30).

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

3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 449.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171495198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).