N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

C30H21N7S — CID 145249777

About N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145249777) has the molecular formula C30H21N7S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145249777
• Molecular Formula: C30H21N7S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1)c1ccccc1
• InChI: InChI=1S/C30H21N7S/c1-18(19-7-3-2-4-8-19)32-21-15-20(16-31-17-21)23-12-13-25-28(33-23)29(37-36-25)30-34-24-10-5-9-22(27(24)35-30)26-11-6-14-38-26/h2-17,32H,1H2,(H,34,35)(H,36,37)
• InChIKey: PQAQCYUMXNEPLB-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145249777) is N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1)c1ccccc1.

What is the InChIKey of N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is PQAQCYUMXNEPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N7S/c1-18(19-7-3-2-4-8-19)32-21-15-20(16-31-17-21)23-12-13-25-28(33-23)29(37-36-25)30-34-24-10-5-9-22(27(24)35-30)26-11-6-14-38-26/h2-17,32H,1H2,(H,34,35)(H,36,37).

What are the key properties of N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 511.61 g/mol, XLogP of 7.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145249777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).