3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C28H31N9 — CID 135497824

IUPAC3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C5C=C(C=NC5=NN4)C6=CN=CC(=C6)CN7CCCC7
InChIInChI=1S/C28H31N9/c1-35-8-10-37(11-9-35)22-4-5-24-25(14-22)32-28(31-24)26-23-13-21(17-30-27(23)34-33-26)20-12-19(15-29-16-20)18-36-6-2-3-7-36/h4-5,12-17H,2-3,6-11,18H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyZWWIKQPGGNSGJY-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.90
Rot. Bonds5

About 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 135497824) has the molecular formula C28H31N9 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID135497824
Molecular FormulaC28H31N9
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C5C=C(C=NC5=NN4)C6=CN=CC(=C6)CN7CCCC7
InChIInChI=1S/C28H31N9/c1-35-8-10-37(11-9-35)22-4-5-24-25(14-22)32-28(31-24)26-23-13-21(17-30-27(23)34-33-26)20-12-19(15-29-16-20)18-36-6-2-3-7-36/h4-5,12-17H,2-3,6-11,18H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyZWWIKQPGGNSGJY-UHFFFAOYSA-N
XLogP2.90
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity754

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 135497824) is 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C5C=C(C=NC5=NN4)C6=CN=CC(=C6)CN7CCCC7.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ZWWIKQPGGNSGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9/c1-35-8-10-37(11-9-35)22-4-5-24-25(14-22)32-28(31-24)26-23-13-21(17-30-27(23)34-33-26)20-12-19(15-29-16-20)18-36-6-2-3-7-36/h4-5,12-17H,2-3,6-11,18H2,1H3,(H,31,32)(H,30,33,34).
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 493.60 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 135497824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).