N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide

C28H24N8O — CID 118064216

IUPACN-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide
SMILESNc1ncnc2c1c(-c1ccc3nc[nH]c3c1)nn2CCN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H24N8O/c29-26-24-25(21-11-12-22-23(15-21)31-17-30-22)34-36(27(24)33-18-32-26)14-13-35(16-19-7-3-1-4-8-19)28(37)20-9-5-2-6-10-20/h1-12,15,17-18H,13-14,16H2,(H,30,31)(H2,29,32,33)
InChIKeyQSTGROWTXCPVOW-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.29
Rot. Bonds7

About N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide

N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide (PubChem CID 118064216) has the molecular formula C28H24N8O and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide
PubChem CID118064216
Molecular FormulaC28H24N8O
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC NameN-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide
SMILESNc1ncnc2c1c(-c1ccc3nc[nH]c3c1)nn2CCN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H24N8O/c29-26-24-25(21-11-12-22-23(15-21)31-17-30-22)34-36(27(24)33-18-32-26)14-13-35(16-19-7-3-1-4-8-19)28(37)20-9-5-2-6-10-20/h1-12,15,17-18H,13-14,16H2,(H,30,31)(H2,29,32,33)
InChIKeyQSTGROWTXCPVOW-UHFFFAOYSA-N
XLogP4.29
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
CID 118063544
N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 123986622
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 118063361
N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740877
N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide
CID 118063656
N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 171354011
N-(3H-benzimidazol-5-yl)-N'-benzyl-N'-ethyloxamide
CID 108523245
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063833
N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740879
[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid
CID 66658239
[2-(3H-benzimidazol-5-yl)phenyl]-phenylmethanone
CID 90027627
N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 137091388

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide?
The IUPAC name of N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide (CID 118064216) is N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide.
What is the SMILES notation for N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide?
The canonical SMILES for N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide is Nc1ncnc2c1c(-c1ccc3nc[nH]c3c1)nn2CCN(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide?
The InChIKey is QSTGROWTXCPVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O/c29-26-24-25(21-11-12-22-23(15-21)31-17-30-22)34-36(27(24)33-18-32-26)14-13-35(16-19-7-3-1-4-8-19)28(37)20-9-5-2-6-10-20/h1-12,15,17-18H,13-14,16H2,(H,30,31)(H2,29,32,33).
What are the key properties of N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide?
N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide has a molecular weight of 488.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide is sourced from PubChem (CID 118064216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).