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

C25H21N7S — CID 137055080

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

N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine (PubChem CID 137055080) has the molecular formula C25H21N7S and a molecular weight of 451.56 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine
• PubChem CID: 137055080
• Molecular Formula: C25H21N7S
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.16
• IUPAC Name: N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine
• SMILES: CN(C)Cc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C25H21N7S/c1-32(2)14-15-9-16(12-26-11-15)20-10-18-21(13-27-20)30-31-24(18)25-28-19-6-3-5-17(23(19)29-25)22-7-4-8-33-22/h3-13H,14H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: ULMWDFZEKUZAJS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine (CID 137055080) is N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine.

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

The canonical SMILES for N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine is CN(C)Cc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is ULMWDFZEKUZAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7S/c1-32(2)14-15-9-16(12-26-11-15)20-10-18-21(13-27-20)30-31-24(18)25-28-19-6-3-5-17(23(19)29-25)22-7-4-8-33-22/h3-13H,14H2,1-2H3,(H,28,29)(H,30,31).

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

N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine has a molecular weight of 451.56 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 137055080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).