benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate

C25H23F3N6O2 — CID 59981442

IUPACbenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)OCc3ccccc3)c(C(F)(F)F)c1)nn2C1CCCC1
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)18-12-16(10-11-19(18)32-24(35)36-13-15-6-2-1-3-7-15)21-20-22(29)30-14-31-23(20)34(33-21)17-8-4-5-9-17/h1-3,6-7,10-12,14,17H,4-5,8-9,13H2,(H,32,35)(H2,29,30,31)
InChIKeyMRRWRDRTUOLZHA-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.96
Rot. Bonds5

About benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate

benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 59981442) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate
PubChem CID59981442
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Namebenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)OCc3ccccc3)c(C(F)(F)F)c1)nn2C1CCCC1
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)18-12-16(10-11-19(18)32-24(35)36-13-15-6-2-1-3-7-15)21-20-22(29)30-14-31-23(20)34(33-21)17-8-4-5-9-17/h1-3,6-7,10-12,14,17H,4-5,8-9,13H2,(H,32,35)(H2,29,30,31)
InChIKeyMRRWRDRTUOLZHA-UHFFFAOYSA-N
XLogP5.96
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-(4-(3,6-dihydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(2-fluoroethyl)urea
CID 44156157
1-(4-(4-(3,6-dihydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
CID 44156156
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 145981140
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
benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate
CID 20626356
1-(2-Fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 24797378
1-[4-[6-(Methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 24798625
1-[4-[6-(Methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 24798626
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
CID 44156158
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 44156285

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate (CID 59981442) is benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate is Nc1ncnc2c1c(-c1ccc(NC(=O)OCc3ccccc3)c(C(F)(F)F)c1)nn2C1CCCC1.
What is the InChIKey of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MRRWRDRTUOLZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)18-12-16(10-11-19(18)32-24(35)36-13-15-6-2-1-3-7-15)21-20-22(29)30-14-31-23(20)34(33-21)17-8-4-5-9-17/h1-3,6-7,10-12,14,17H,4-5,8-9,13H2,(H,32,35)(H2,29,30,31).
What are the key properties of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate?
benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 496.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59981442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).