benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate

C23H24N6O2 — CID 66779959

IUPACbenzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OCc1ccccc1)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C23H24N6O2/c1-23(2,14-25-22(30)31-13-16-9-5-3-6-10-16)29-21-18(20(24)26-15-27-21)19(28-29)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyXNWFPIQNHQPZBF-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.74
Rot. Bonds6

About benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate

benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate (PubChem CID 66779959) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate
PubChem CID66779959
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Namebenzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OCc1ccccc1)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C23H24N6O2/c1-23(2,14-25-22(30)31-13-16-9-5-3-6-10-16)29-21-18(20(24)26-15-27-21)19(28-29)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyXNWFPIQNHQPZBF-UHFFFAOYSA-N
XLogP3.74
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate (CID 66779959) is benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate is CC(C)(CNC(=O)OCc1ccccc1)n1nc(-c2ccccc2)c2c(N)ncnc21.
What is the InChIKey of benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate?
The InChIKey is XNWFPIQNHQPZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-23(2,14-25-22(30)31-13-16-9-5-3-6-10-16)29-21-18(20(24)26-15-27-21)19(28-29)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,25,30)(H2,24,26,27).
What are the key properties of benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate?
benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate has a molecular weight of 416.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl]carbamate is sourced from PubChem (CID 66779959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).