5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

C28H27N7 — CID 154655056

About 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (PubChem CID 154655056) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• PubChem CID: 154655056
• Molecular Formula: C28H27N7
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.23
• IUPAC Name: 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc(N)c(Cc3nc4c(-c5cccnc5)cncc4[nH]3)c2)c1)C(C)C
• InChI: InChI=1S/C28H27N7/c1-17(2)18(3)33-23-10-22(13-31-14-23)19-6-7-25(29)21(9-19)11-27-34-26-16-32-15-24(28(26)35-27)20-5-4-8-30-12-20/h4-10,12-17,33H,3,11,29H2,1-2H3,(H,34,35)
• InChIKey: URBABLRKNDOQBD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (CID 154655056) is 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is C=C(Nc1cncc(-c2ccc(N)c(Cc3nc4c(-c5cccnc5)cncc4[nH]3)c2)c1)C(C)C.

What is the InChIKey of 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The InChIKey is URBABLRKNDOQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7/c1-17(2)18(3)33-23-10-22(13-31-14-23)19-6-7-25(29)21(9-19)11-27-34-26-16-32-15-24(28(26)35-27)20-5-4-8-30-12-20/h4-10,12-17,33H,3,11,29H2,1-2H3,(H,34,35).

What are the key properties of 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine has a molecular weight of 461.57 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 154655056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).