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

C27H23N7S — CID 145246857

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

N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145246857) has the molecular formula C27H23N7S and a molecular weight of 477.60 g/mol. Its IUPAC name is N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145246857
• Molecular Formula: C27H23N7S
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.17
• IUPAC Name: N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)ccnc5[nH]4)n[nH]c3cn2)c1)C(C)C
• InChI: InChI=1S/C27H23N7S/c1-15(2)16(3)31-19-8-18(11-28-12-19)23-10-22-25(13-30-23)33-34-26(22)24-9-21-20(17-5-7-35-14-17)4-6-29-27(21)32-24/h4-15,31H,3H2,1-2H3,(H,29,32)(H,33,34)
• InChIKey: ZFAJDIGHJZHANG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145246857) is N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)ccnc5[nH]4)n[nH]c3cn2)c1)C(C)C.

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

The InChIKey is ZFAJDIGHJZHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7S/c1-15(2)16(3)31-19-8-18(11-28-12-19)23-10-22-25(13-30-23)33-34-26(22)24-9-21-20(17-5-7-35-14-17)4-6-29-27(21)32-24/h4-15,31H,3H2,1-2H3,(H,29,32)(H,33,34).

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

N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 477.60 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145246857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).