4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane

C30H38N8 — CID 171494943

About 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane

4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane (PubChem CID 171494943) has the molecular formula C30H38N8 and a molecular weight of 510.69 g/mol. Its IUPAC name is 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane.

Molecular Properties

• Compound Name: 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane
• PubChem CID: 171494943
• Molecular Formula: C30H38N8
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.32
• IUPAC Name: 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane
• SMILES: C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCN(N)CC4)cc3)c2n1.CC
• InChI: InChI=1S/C28H32N8.C2H6/c1-3-6-21(4-2)24-12-13-25-28(32-24)36(27(33-25)23-7-5-14-31-26(23)29)22-10-8-20(9-11-22)19-34-15-17-35(30)18-16-34;1-2/h3-14H,15-19,30H2,1-2H3,(H2,29,31);1-2H3/b6-3-,21-4+
• InChIKey: XIGYWCUOOCZZNA-DDOLYEEBSA-N
• XLogP: 5.06
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane?

The IUPAC name of 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane (CID 171494943) is 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane.

What is the SMILES notation for 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane?

The canonical SMILES for 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane is C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCN(N)CC4)cc3)c2n1.CC.

What is the InChIKey of 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane?

The InChIKey is XIGYWCUOOCZZNA-DDOLYEEBSA-N. The full InChI is InChI=1S/C28H32N8.C2H6/c1-3-6-21(4-2)24-12-13-25-28(32-24)36(27(33-25)23-7-5-14-31-26(23)29)22-10-8-20(9-11-22)19-34-15-17-35(30)18-16-34;1-2/h3-14H,15-19,30H2,1-2H3,(H2,29,31);1-2H3/b6-3-,21-4+;.

What are the key properties of 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane?

4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane has a molecular weight of 510.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane is sourced from PubChem (CID 171494943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).