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

C23H23ClN6O2 — CID 56602611

IUPACbenzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H23ClN6O2/c1-23(2,13-26-22(31)32-12-15-6-4-3-5-7-15)30-21-18(20(25)27-14-28-21)19(29-30)16-8-10-17(24)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyNNHOIFOHNDBAAW-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.39
Rot. Bonds6

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

benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate (PubChem CID 56602611) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
PubChem CID56602611
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Namebenzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H23ClN6O2/c1-23(2,13-26-22(31)32-12-15-6-4-3-5-7-15)30-21-18(20(25)27-14-28-21)19(29-30)16-8-10-17(24)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyNNHOIFOHNDBAAW-UHFFFAOYSA-N
XLogP4.39
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.39
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-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate (CID 56602611) is benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate is CC(C)(CNC(=O)OCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The InChIKey is NNHOIFOHNDBAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-23(2,13-26-22(31)32-12-15-6-4-3-5-7-15)30-21-18(20(25)27-14-28-21)19(29-30)16-8-10-17(24)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,26,31)(H2,25,27,28).
What are the key properties of benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate has a molecular weight of 450.93 g/mol, XLogP of 4.39, 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-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 56602611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).