2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine

C29H31ClN6S — CID 145248906

About 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine

2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine (PubChem CID 145248906) has the molecular formula C29H31ClN6S and a molecular weight of 531.13 g/mol. Its IUPAC name is 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
• PubChem CID: 145248906
• Molecular Formula: C29H31ClN6S
• Molecular Weight: 531.13 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3c(-c4ccc(Cl)s4)cncc3[nH]2)n1)NC(=C)CCCC
• InChI: InChI=1S/C29H31ClN6S/c1-5-8-9-18(4)33-20(7-3)14-19(6-2)23-11-10-22(31)24(34-23)15-28-35-25-17-32-16-21(29(25)36-28)26-12-13-27(30)37-26/h6-7,10-14,16-17,33H,3-5,8-9,15,31H2,1-2H3,(H,35,36)/b19-6+,20-14+
• InChIKey: CVJMOWSKILOKMS-WSTYXLDNSA-N
• XLogP: 7.67
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.13
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The IUPAC name of 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine (CID 145248906) is 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine.

What is the SMILES notation for 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The canonical SMILES for 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine is C=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3c(-c4ccc(Cl)s4)cncc3[nH]2)n1)NC(=C)CCCC.

What is the InChIKey of 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The InChIKey is CVJMOWSKILOKMS-WSTYXLDNSA-N. The full InChI is InChI=1S/C29H31ClN6S/c1-5-8-9-18(4)33-20(7-3)14-19(6-2)23-11-10-22(31)24(34-23)15-28-35-25-17-32-16-21(29(25)36-28)26-12-13-27(30)37-26/h6-7,10-14,16-17,33H,3-5,8-9,15,31H2,1-2H3,(H,35,36)/b19-6+,20-14+.

What are the key properties of 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine has a molecular weight of 531.13 g/mol, XLogP of 7.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-[(2E,4E)-5-(hex-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine is sourced from PubChem (CID 145248906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).