3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane

C33H41N7 — CID 171103025

About 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane

3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (PubChem CID 171103025) has the molecular formula C33H41N7 and a molecular weight of 535.74 g/mol. Its IUPAC name is 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane.

Molecular Properties

• Compound Name: 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
• PubChem CID: 171103025
• Molecular Formula: C33H41N7
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.34
• IUPAC Name: 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
• SMILES: C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC5(CCNC5)C4)cc3)c2n1.CC
• InChI: InChI=1S/C31H35N7.C2H6/c1-3-6-23(4-2)26-12-13-27-30(35-26)38(29(36-27)25-7-5-16-34-28(25)32)24-10-8-22(9-11-24)19-37-18-15-31(21-37)14-17-33-20-31;1-2/h3-13,16,33H,14-15,17-21H2,1-2H3,(H2,32,34);1-2H3/b6-3-,23-4+
• InChIKey: FRFGFPROXQPMQU-AQVJAZNPSA-N
• XLogP: 6.26
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The IUPAC name of 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (CID 171103025) is 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane.

What is the SMILES notation for 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The canonical SMILES for 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane is C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC5(CCNC5)C4)cc3)c2n1.CC.

What is the InChIKey of 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The InChIKey is FRFGFPROXQPMQU-AQVJAZNPSA-N. The full InChI is InChI=1S/C31H35N7.C2H6/c1-3-6-23(4-2)26-12-13-27-30(35-26)38(29(36-27)25-7-5-16-34-28(25)32)24-10-8-22(9-11-24)19-37-18-15-31(21-37)14-17-33-20-31;1-2/h3-13,16,33H,14-15,17-21H2,1-2H3,(H2,32,34);1-2H3/b6-3-,23-4+;.

What are the key properties of 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane has a molecular weight of 535.74 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane is sourced from PubChem (CID 171103025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).