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

C24H26N6O2 — CID 56602772

IUPACbenzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O2/c1-16-9-11-18(12-10-16)20-19-21(25)27-15-28-22(19)30(29-20)24(2,3)14-26-23(31)32-13-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28)
InChIKeyCYASSZKTXASDAX-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.05
Rot. Bonds6

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

benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate (PubChem CID 56602772) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
PubChem CID56602772
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Namebenzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O2/c1-16-9-11-18(12-10-16)20-19-21(25)27-15-28-22(19)30(29-20)24(2,3)14-26-23(31)32-13-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28)
InChIKeyCYASSZKTXASDAX-UHFFFAOYSA-N
XLogP4.05
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.05
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-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate (CID 56602772) is benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate is Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1.
What is the InChIKey of benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The InChIKey is CYASSZKTXASDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-16-9-11-18(12-10-16)20-19-21(25)27-15-28-22(19)30(29-20)24(2,3)14-26-23(31)32-13-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28).
What are the key properties of benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 4.05, 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-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 56602772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).