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

C28H31N9 — CID 137034076

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

N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 137034076) has the molecular formula C28H31N9 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 137034076
• Molecular Formula: C28H31N9
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3n2)c1)C(C)C
• InChI: InChI=1S/C28H31N9/c1-17(2)18(3)30-20-14-19(15-29-16-20)21-8-9-23-26(31-21)27(35-34-23)28-32-22-6-5-7-24(25(22)33-28)37-12-10-36(4)11-13-37/h5-9,14-17,30H,3,10-13H2,1-2,4H3,(H,32,33)(H,34,35)
• InChIKey: FWKJOCKZJUCJBI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 137034076) is N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3n2)c1)C(C)C.

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

The InChIKey is FWKJOCKZJUCJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9/c1-17(2)18(3)30-20-14-19(15-29-16-20)21-8-9-23-26(31-21)27(35-34-23)28-32-22-6-5-7-24(25(22)33-28)37-12-10-36(4)11-13-37/h5-9,14-17,30H,3,10-13H2,1-2,4H3,(H,32,33)(H,34,35).

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

N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 493.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 137034076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).