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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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).