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

C19H16N6O — CID 23400177

IUPAC4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H16N6O/c1-12-7-8-13(17(20)26)9-16(12)24-18-15-10-23-25(19(15)22-11-21-18)14-5-3-2-4-6-14/h2-11H,1H3,(H2,20,26)(H,21,22,24)
InChIKeyOWKREXHHHNVPNK-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.97
Rot. Bonds4

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

4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 23400177) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID23400177
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H16N6O/c1-12-7-8-13(17(20)26)9-16(12)24-18-15-10-23-25(19(15)22-11-21-18)14-5-3-2-4-6-14/h2-11H,1H3,(H2,20,26)(H,21,22,24)
InChIKeyOWKREXHHHNVPNK-UHFFFAOYSA-N
XLogP2.97
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 23400177) is 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is Cc1ccc(C(N)=O)cc1Nc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is OWKREXHHHNVPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-12-7-8-13(17(20)26)9-16(12)24-18-15-10-23-25(19(15)22-11-21-18)14-5-3-2-4-6-14/h2-11H,1H3,(H2,20,26)(H,21,22,24).
What are the key properties of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 344.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 23400177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).