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

C22H17N7O2 — CID 16730109

IUPAC4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H17N7O2/c1-14-7-8-15(22(30)27-19-9-10-31-28-19)11-18(14)26-20-17-12-25-29(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,26)(H,27,28,30)
InChIKeyVMOVZKURWYNTLN-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.11
Rot. Bonds5

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

4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 16730109) has the molecular formula C22H17N7O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID16730109
Molecular FormulaC22H17N7O2
Molecular Weight411.43 g/mol
Exact Mass411.14
IUPAC Name4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H17N7O2/c1-14-7-8-15(22(30)27-19-9-10-31-28-19)11-18(14)26-20-17-12-25-29(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,26)(H,27,28,30)
InChIKeyVMOVZKURWYNTLN-UHFFFAOYSA-N
XLogP4.11
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 16730109) is 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is VMOVZKURWYNTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2/c1-14-7-8-15(22(30)27-19-9-10-31-28-19)11-18(14)26-20-17-12-25-29(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,26)(H,27,28,30).
What are the key properties of 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 411.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1,2-oxazol-3-yl)-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 16730109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).