N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

C20H18N6O — CID 23400214

IUPACN,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
InChIKeyOYTBZXSFNNAVKU-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.23
Rot. Bonds4

About N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 23400214) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID23400214
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
InChIKeyOYTBZXSFNNAVKU-UHFFFAOYSA-N
XLogP3.23
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-582949
CID 10409068
Y-39983
CID 11507964
Gsk 343
CID 71268957
Unc1999
CID 72551585
4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
Jqez5
CID 121322599
4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo(3,4-b)pyridine-5-carboxamide
CID 9821178
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10134493
(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925936

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 23400214) is N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is OYTBZXSFNNAVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25).
What are the key properties of N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 358.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 23400214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).