1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

C30H23N7S — CID 137014595

About 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137014595) has the molecular formula C30H23N7S and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 137014595
• Molecular Formula: C30H23N7S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7ccsc7)c6[nH]5)c4c3)c2)cc1
• InChI: InChI=1S/C30H23N7S/c1-2-4-19(5-3-1)14-31-15-20-12-23(17-32-16-20)21-6-7-26-25(13-21)28(37-36-26)30-34-27-24(22-9-11-38-18-22)8-10-33-29(27)35-30/h1-13,16-18,31H,14-15H2,(H,36,37)(H,33,34,35)
• InChIKey: PADPVKICCXTZQS-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The IUPAC name of 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (CID 137014595) is 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

What is the SMILES notation for 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The canonical SMILES for 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7ccsc7)c6[nH]5)c4c3)c2)cc1.

What is the InChIKey of 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The InChIKey is PADPVKICCXTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7S/c1-2-4-19(5-3-1)14-31-15-20-12-23(17-32-16-20)21-6-7-26-25(13-21)28(37-36-26)30-34-27-24(22-9-11-38-18-22)8-10-33-29(27)35-30/h1-13,16-18,31H,14-15H2,(H,36,37)(H,33,34,35).

What are the key properties of 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 513.63 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137014595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).