N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C28H25N7S — CID 145033075

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

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145033075) has the molecular formula C28H25N7S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145033075
• Molecular Formula: C28H25N7S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.19
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cccc5[nH]4)n[nH]c3cn2)c1)C(C)(C)C
• InChI: InChI=1S/C28H25N7S/c1-16(28(2,3)4)31-18-11-17(13-29-14-18)22-12-20-23(15-30-22)34-35-26(20)27-32-21-8-5-7-19(25(21)33-27)24-9-6-10-36-24/h5-15,31H,1H2,2-4H3,(H,32,33)(H,34,35)
• InChIKey: YYTQQAYBXZTHOU-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145033075) is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cccc5[nH]4)n[nH]c3cn2)c1)C(C)(C)C.

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

The InChIKey is YYTQQAYBXZTHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7S/c1-16(28(2,3)4)31-18-11-17(13-29-14-18)22-12-20-23(15-30-22)34-35-26(20)27-32-21-8-5-7-19(25(21)33-27)24-9-6-10-36-24/h5-15,31H,1H2,2-4H3,(H,32,33)(H,34,35).

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

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 491.62 g/mol, XLogP of 7.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145033075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).