3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide

C20H18N6O2 — CID 52950005

IUPAC3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide
SMILESCOc1cccc(Nc2nc(-c3cccc(C(N)=O)c3)nc3c2cnn3C)c1
InChIInChI=1S/C20H18N6O2/c1-26-20-16(11-22-26)19(23-14-7-4-8-15(10-14)28-2)24-18(25-20)13-6-3-5-12(9-13)17(21)27/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
InChIKeyJVIVKCOJUDVVSR-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide

3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide (PubChem CID 52950005) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide
PubChem CID52950005
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide
SMILESCOc1cccc(Nc2nc(-c3cccc(C(N)=O)c3)nc3c2cnn3C)c1
InChIInChI=1S/C20H18N6O2/c1-26-20-16(11-22-26)19(23-14-7-4-8-15(10-14)28-2)24-18(25-20)13-6-3-5-12(9-13)17(21)27/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
InChIKeyJVIVKCOJUDVVSR-UHFFFAOYSA-N
XLogP2.88
TPSA107.95 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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide (CID 52950005) is 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide is COc1cccc(Nc2nc(-c3cccc(C(N)=O)c3)nc3c2cnn3C)c1.
What is the InChIKey of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide?
The InChIKey is JVIVKCOJUDVVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-26-20-16(11-22-26)19(23-14-7-4-8-15(10-14)28-2)24-18(25-20)13-6-3-5-12(9-13)17(21)27/h3-11H,1-2H3,(H2,21,27)(H,23,24,25).
What are the key properties of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide?
3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide has a molecular weight of 374.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 52950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).