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

C30H23N7S — CID 137034158

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

1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137034158) has the molecular formula C30H23N7S and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-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-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 137034158
• Molecular Formula: C30H23N7S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: c1ccc(CNCc2cncc(-c3cc4c(-c5cc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)cc1
• InChI: InChI=1S/C30H23N7S/c1-2-4-19(5-3-1)13-31-14-20-10-22(16-32-15-20)26-11-24-28(17-34-26)36-37-30(24)27-12-23-25(35-27)6-8-33-29(23)21-7-9-38-18-21/h1-12,15-18,31,35H,13-14H2,(H,36,37)
• InChIKey: XZOPLVBOUIXKQY-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-(4-thiophen-3-yl-1H-pyrrolo[3,2-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-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (CID 137034158) is 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-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-3-yl-1H-pyrrolo[3,2-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-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is c1ccc(CNCc2cncc(-c3cc4c(-c5cc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)cc1.

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

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

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

1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-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-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137034158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).