N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine

C28H29N7 — CID 171563268

About N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine

N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine (PubChem CID 171563268) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine
• PubChem CID: 171563268
• Molecular Formula: C28H29N7
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.25
• IUPAC Name: N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine
• SMILES: NCCCCNCc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1
• InChI: InChI=1S/C28H29N7/c29-16-4-5-17-31-19-20-10-12-22(13-11-20)35-27(23-9-6-18-32-26(23)30)34-25-15-14-24(33-28(25)35)21-7-2-1-3-8-21/h1-3,6-15,18,31H,4-5,16-17,19,29H2,(H2,30,32)
• InChIKey: JZRAAPQZYIVCEH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 107.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine?

The IUPAC name of N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine (CID 171563268) is N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine.

What is the SMILES notation for N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine?

The canonical SMILES for N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine is NCCCCNCc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1.

What is the InChIKey of N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine?

The InChIKey is JZRAAPQZYIVCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7/c29-16-4-5-17-31-19-20-10-12-22(13-11-20)35-27(23-9-6-18-32-26(23)30)34-25-15-14-24(33-28(25)35)21-7-2-1-3-8-21/h1-3,6-15,18,31H,4-5,16-17,19,29H2,(H2,30,32).

What are the key properties of N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine?

N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine has a molecular weight of 463.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 171563268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).