3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane

C35H45N7 — CID 171625713

About 3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-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-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (PubChem CID 171625713) has the molecular formula C35H45N7 and a molecular weight of 563.79 g/mol. Its IUPAC name is 3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-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-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
• PubChem CID: 171625713
• Molecular Formula: C35H45N7
• Molecular Weight: 563.79 g/mol
• Exact Mass: 563.37
• IUPAC Name: 3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-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(CCCNC5)CC4)cc3)c2n1.CC
• InChI: InChI=1S/C33H39N7.C2H6/c1-3-7-25(4-2)28-13-14-29-32(37-28)40(31(38-29)27-8-5-19-36-30(27)34)26-11-9-24(10-12-26)22-39-20-16-33(17-21-39)15-6-18-35-23-33;1-2/h3-5,7-14,19,35H,6,15-18,20-23H2,1-2H3,(H2,34,36);1-2H3/b7-3-,25-4+
• InChIKey: XRWBQNUQAWMUCC-WRJLEELASA-N
• XLogP: 7.04
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.79
LogP ≤ 5	7.04
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-(2,9-diazaspiro[5.5]undecan-9-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-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (CID 171625713) is 3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-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-(2,9-diazaspiro[5.5]undecan-9-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-(2,9-diazaspiro[5.5]undecan-9-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(CCCNC5)CC4)cc3)c2n1.CC.

What is the InChIKey of 3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-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 XRWBQNUQAWMUCC-WRJLEELASA-N. The full InChI is InChI=1S/C33H39N7.C2H6/c1-3-7-25(4-2)28-13-14-29-32(37-28)40(31(38-29)27-8-5-19-36-30(27)34)26-11-9-24(10-12-26)22-39-20-16-33(17-21-39)15-6-18-35-23-33;1-2/h3-5,7-14,19,35H,6,15-18,20-23H2,1-2H3,(H2,34,36);1-2H3/b7-3-,25-4+;.

What are the key properties of 3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-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-(2,9-diazaspiro[5.5]undecan-9-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 563.79 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-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 171625713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).