4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide

C21H16N8OS — CID 23400178

IUPAC4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nncs2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C21H16N8OS/c1-13-7-8-14(20(30)27-21-28-24-12-31-21)9-17(13)26-18-16-10-25-29(19(16)23-11-22-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23,26)(H,27,28,30)
InChIKeyFXFQGLSCIVWMCD-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.97
Rot. Bonds5

About 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide

4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 23400178) has the molecular formula C21H16N8OS and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID23400178
Molecular FormulaC21H16N8OS
Molecular Weight428.48 g/mol
Exact Mass428.12
IUPAC Name4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nncs2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C21H16N8OS/c1-13-7-8-14(20(30)27-21-28-24-12-31-21)9-17(13)26-18-16-10-25-29(19(16)23-11-22-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23,26)(H,27,28,30)
InChIKeyFXFQGLSCIVWMCD-UHFFFAOYSA-N
XLogP3.97
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,5-dimethylpyrazol-3-yl)-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400195
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400175
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
3,4-dimethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 739253
N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400212
4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 41241902
2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
4-(chloromethyl)-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,3-thiazol-2-amine
CID 108778534
N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400240
2-phenyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 51295625

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 23400178) is 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nncs2)cc1Nc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is FXFQGLSCIVWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8OS/c1-13-7-8-14(20(30)27-21-28-24-12-31-21)9-17(13)26-18-16-10-25-29(19(16)23-11-22-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23,26)(H,27,28,30).
What are the key properties of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide?
4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 428.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 23400178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).