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

C29H22N8S — CID 136938407

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

1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 136938407) has the molecular formula C29H22N8S and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 136938407
• Molecular Formula: C29H22N8S
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: c1ccc(CNCc2cncc(-c3cc4c(-c5nc6c(-c7cccs7)nccc6[nH]5)n[nH]c4cn3)c2)cc1
• InChI: InChI=1S/C29H22N8S/c1-2-5-18(6-3-1)13-30-14-19-11-20(16-31-15-19)23-12-21-24(17-33-23)36-37-26(21)29-34-22-8-9-32-28(27(22)35-29)25-7-4-10-38-25/h1-12,15-17,30H,13-14H2,(H,34,35)(H,36,37)
• InChIKey: FFQCMEMQJMNZBW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (CID 136938407) is 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

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

The canonical SMILES for 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is c1ccc(CNCc2cncc(-c3cc4c(-c5nc6c(-c7cccs7)nccc6[nH]5)n[nH]c4cn3)c2)cc1.

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

The InChIKey is FFQCMEMQJMNZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8S/c1-2-5-18(6-3-1)13-30-14-19-11-20(16-31-15-19)23-12-21-24(17-33-23)36-37-26(21)29-34-22-8-9-32-28(27(22)35-29)25-7-4-10-38-25/h1-12,15-17,30H,13-14H2,(H,34,35)(H,36,37).

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

1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 514.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 136938407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).