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

C27H31N9O — CID 135497823

IUPAC2-methoxy-N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCOCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C27H31N9O/c1-35-6-8-36(9-7-35)21-3-4-23-24(13-21)32-27(31-23)25-22-12-20(17-30-26(22)34-33-25)19-11-18(15-29-16-19)14-28-5-10-37-2/h3-4,11-13,15-17,28H,5-10,14H2,1-2H3,(H,31,32)(H,30,33,34)
InChIKeyUTUVINWHXMKPTG-UHFFFAOYSA-N
MW497.61 g/mol
LogP3.05
Rot. Bonds8

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

2-methoxy-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 135497823) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-methoxy-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 Name2-methoxy-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 CID135497823
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name2-methoxy-N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCOCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C27H31N9O/c1-35-6-8-36(9-7-35)21-3-4-23-24(13-21)32-27(31-23)25-22-12-20(17-30-26(22)34-33-25)19-11-18(15-29-16-19)14-28-5-10-37-2/h3-4,11-13,15-17,28H,5-10,14H2,1-2H3,(H,31,32)(H,30,33,34)
InChIKeyUTUVINWHXMKPTG-UHFFFAOYSA-N
XLogP3.05
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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 2-methoxy-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 135497823) is 2-methoxy-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 2-methoxy-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 2-methoxy-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 COCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1.
What is the InChIKey of 2-methoxy-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 UTUVINWHXMKPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O/c1-35-6-8-36(9-7-35)21-3-4-23-24(13-21)32-27(31-23)25-22-12-20(17-30-26(22)34-33-25)19-11-18(15-29-16-19)14-28-5-10-37-2/h3-4,11-13,15-17,28H,5-10,14H2,1-2H3,(H,31,32)(H,30,33,34).
What are the key properties of 2-methoxy-N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
2-methoxy-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 497.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-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 135497823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).