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

C25H28N6O2 — CID 66780895

IUPACbenzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
SMILESCc1cccc(Cc2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H28N6O2/c1-17-8-7-11-19(12-17)13-20-21-22(26)28-16-29-23(21)31(30-20)25(2,3)15-27-24(32)33-14-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,27,32)(H2,26,28,29)
InChIKeyFZOVPZAWZUSUKG-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.97
Rot. Bonds7

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

benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate (PubChem CID 66780895) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
PubChem CID66780895
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Namebenzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
SMILESCc1cccc(Cc2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H28N6O2/c1-17-8-7-11-19(12-17)13-20-21-22(26)28-16-29-23(21)31(30-20)25(2,3)15-27-24(32)33-14-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,27,32)(H2,26,28,29)
InChIKeyFZOVPZAWZUSUKG-UHFFFAOYSA-N
XLogP3.97
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Methoxymethyl)-3,6-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2236969
benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70690710
benzyl N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395360
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
benzyl [trans-4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexyl]carbamate
CID 136341308
benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
CID 177375630
1-(1,3-Dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 72154127
3-[3-(2-methoxyethoxymethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 136560773
benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
CID 59981399
benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate
CID 59981442
benzyl N-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]carbamate
CID 68443016
N-Cyclopropylmethyl-[4-[3-benzyloxycarbonylamino-6-(3-trifluoromethylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidin-2-yl]amine
CID 68446016

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate (CID 66780895) is benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate is Cc1cccc(Cc2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)c1.
What is the InChIKey of benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The InChIKey is FZOVPZAWZUSUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-8-7-11-19(12-17)13-20-21-22(26)28-16-29-23(21)31(30-20)25(2,3)15-27-24(32)33-14-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,27,32)(H2,26,28,29).
What are the key properties of benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate has a molecular weight of 444.54 g/mol, XLogP of 3.97, 7 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-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 66780895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).