N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide

C26H25N7O2 — CID 136604453

IUPACN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)c1
InChIInChI=1S/C26H25N7O2/c1-14-8-15(2)10-19(9-14)24(34)28-22-12-18(5)31-33(22)26-29-23-21(25(35)30-26)13-27-32(23)20-7-6-16(3)17(4)11-20/h6-13H,1-5H3,(H,28,34)(H,29,30,35)
InChIKeyVXTPDFHFJGQSDW-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.09
Rot. Bonds4

About N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide (PubChem CID 136604453) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
PubChem CID136604453
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)c1
InChIInChI=1S/C26H25N7O2/c1-14-8-15(2)10-19(9-14)24(34)28-22-12-18(5)31-33(22)26-29-23-21(25(35)30-26)13-27-32(23)20-7-6-16(3)17(4)11-20/h6-13H,1-5H3,(H,28,34)(H,29,30,35)
InChIKeyVXTPDFHFJGQSDW-UHFFFAOYSA-N
XLogP4.09
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 135881032
ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
CID 136604539
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 136604443
methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 136604540
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 136603986
3,4-difluoro-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]benzamide
CID 135908820
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 136604000
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 136604503
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 136604489

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide (CID 136604453) is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)c1.
What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide?
The InChIKey is VXTPDFHFJGQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-14-8-15(2)10-19(9-14)24(34)28-22-12-18(5)31-33(22)26-29-23-21(25(35)30-26)13-27-32(23)20-7-6-16(3)17(4)11-20/h6-13H,1-5H3,(H,28,34)(H,29,30,35).
What are the key properties of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide?
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide has a molecular weight of 467.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 136604453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).