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

C20H18N6O2 — CID 23400175

IUPAC4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCNC(=O)c1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6O2/c1-21-20(27)13-8-9-17(28-2)16(10-13)25-18-15-11-24-26(19(15)23-12-22-18)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
InChIKeyBCTXIDXEWIRBAK-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.93
Rot. Bonds5

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

4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 23400175) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID23400175
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCNC(=O)c1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6O2/c1-21-20(27)13-8-9-17(28-2)16(10-13)25-18-15-11-24-26(19(15)23-12-22-18)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
InChIKeyBCTXIDXEWIRBAK-UHFFFAOYSA-N
XLogP2.93
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 23400175) is 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is CNC(=O)c1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is BCTXIDXEWIRBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-21-20(27)13-8-9-17(28-2)16(10-13)25-18-15-11-24-26(19(15)23-12-22-18)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,27)(H,22,23,25).
What are the key properties of 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 374.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 23400175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).