(3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

About (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145308644) has the molecular formula C30H30N6S and a molecular weight of 506.68 g/mol. Its IUPAC name is (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name	(3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
PubChem CID	145308644
Molecular Formula	C30H30N6S
Molecular Weight	506.68 g/mol
Exact Mass	506.23
IUPAC Name	(3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
SMILES	C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(C)s5)cncc4[nH]3)c2c1)NC(=C)CCC
InChI	InChI=1S/C30H30N6S/c1-6-9-18(4)32-22(8-3)14-20(7-2)21-11-12-25-23(15-21)29(36-35-25)30-33-26-17-31-16-24(28(26)34-30)27-13-10-19(5)37-27/h7-8,10-17,32H,3-4,6,9H2,1-2,5H3,(H,33,34)(H,35,36)/b20-7+,22-14+
InChIKey	VJPUOSWPVMINHF-LMSMQVJYSA-N
XLogP	7.91
TPSA	82.28 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (CID 145308644) is (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(C)s5)cncc4[nH]3)c2c1)NC(=C)CCC.

What is the InChIKey of (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is VJPUOSWPVMINHF-LMSMQVJYSA-N. The full InChI is InChI=1S/C30H30N6S/c1-6-9-18(4)32-22(8-3)14-20(7-2)21-11-12-25-23(15-21)29(36-35-25)30-33-26-17-31-16-24(28(26)34-30)27-13-10-19(5)37-27/h7-8,10-17,32H,3-4,6,9H2,1-2,5H3,(H,33,34)(H,35,36)/b20-7+,22-14+.

What are the key properties of (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 506.68 g/mol, XLogP of 7.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).