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

C20H18N6O2 — CID 23400251

IUPACN-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6O2/c1-13-8-9-14(20(27)25-28-2)10-17(13)24-18-16-11-23-26(19(16)22-12-21-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,27)(H,21,22,24)
InChIKeyUVYFJCBDVFCFAR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.16
Rot. Bonds5

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

N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 23400251) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID23400251
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC NameN-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6O2/c1-13-8-9-14(20(27)25-28-2)10-17(13)24-18-16-11-23-26(19(16)22-12-21-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,27)(H,21,22,24)
InChIKeyUVYFJCBDVFCFAR-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 23400251) is N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is CONC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is UVYFJCBDVFCFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-13-8-9-14(20(27)25-28-2)10-17(13)24-18-16-11-23-26(19(16)22-12-21-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,27)(H,21,22,24).
What are the key properties of N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 374.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 23400251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).