methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate

C23H18N6O2 — CID 25000969

IUPACmethyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2ncc3cnn(-c4cccc5ccccc45)c3n2)cc1
InChIInChI=1S/C23H18N6O2/c1-31-23(30)27-18-11-9-17(10-12-18)26-22-24-13-16-14-25-29(21(16)28-22)20-8-4-6-15-5-2-3-7-19(15)20/h2-14H,1H3,(H,27,30)(H,24,26,28)
InChIKeyKTXXRMMDOYLINK-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.89
Rot. Bonds4

About methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate

methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate (PubChem CID 25000969) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate
PubChem CID25000969
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Namemethyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2ncc3cnn(-c4cccc5ccccc45)c3n2)cc1
InChIInChI=1S/C23H18N6O2/c1-31-23(30)27-18-11-9-17(10-12-18)26-22-24-13-16-14-25-29(21(16)28-22)20-8-4-6-15-5-2-3-7-19(15)20/h2-14H,1H3,(H,27,30)(H,24,26,28)
InChIKeyKTXXRMMDOYLINK-UHFFFAOYSA-N
XLogP4.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate 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 methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate (CID 25000969) is methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate is COC(=O)Nc1ccc(Nc2ncc3cnn(-c4cccc5ccccc45)c3n2)cc1.
What is the InChIKey of methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate?
The InChIKey is KTXXRMMDOYLINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-31-23(30)27-18-11-9-17(10-12-18)26-22-24-13-16-14-25-29(21(16)28-22)20-8-4-6-15-5-2-3-7-19(15)20/h2-14H,1H3,(H,27,30)(H,24,26,28).
What are the key properties of methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate?
methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate has a molecular weight of 410.44 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(1-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]carbamate is sourced from PubChem (CID 25000969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).