N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

C26H29N9 — CID 135510524

IUPACN-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C26H29N9/c1-3-27-13-17-10-18(15-28-14-17)19-11-21-24(32-33-25(21)29-16-19)26-30-22-5-4-20(12-23(22)31-26)35-8-6-34(2)7-9-35/h4-5,10-12,14-16,27H,3,6-9,13H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyVBYCLUNCQJLFHE-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.42
Rot. Bonds6

About N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 135510524) has the molecular formula C26H29N9 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID135510524
Molecular FormulaC26H29N9
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC NameN-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C26H29N9/c1-3-27-13-17-10-18(15-28-14-17)19-11-21-24(32-33-25(21)29-16-19)26-30-22-5-4-20(12-23(22)31-26)35-8-6-34(2)7-9-35/h4-5,10-12,14-16,27H,3,6-9,13H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyVBYCLUNCQJLFHE-UHFFFAOYSA-N
XLogP3.42
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 135510524) is N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is VBYCLUNCQJLFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9/c1-3-27-13-17-10-18(15-28-14-17)19-11-21-24(32-33-25(21)29-16-19)26-30-22-5-4-20(12-23(22)31-26)35-8-6-34(2)7-9-35/h4-5,10-12,14-16,27H,3,6-9,13H2,1-2H3,(H,30,31)(H,29,32,33).
What are the key properties of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 467.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 135510524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).