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

C24H23FN6O2 — CID 59981399

IUPACbenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)OCc3ccccc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C24H23FN6O2/c25-18-12-16(10-11-19(18)29-24(32)33-13-15-6-2-1-3-7-15)21-20-22(26)27-14-28-23(20)31(30-21)17-8-4-5-9-17/h1-3,6-7,10-12,14,17H,4-5,8-9,13H2,(H,29,32)(H2,26,27,28)
InChIKeyJYLLTWMLSGFHLA-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.08
Rot. Bonds5

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

benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate (PubChem CID 59981399) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
PubChem CID59981399
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Namebenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)OCc3ccccc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C24H23FN6O2/c25-18-12-16(10-11-19(18)29-24(32)33-13-15-6-2-1-3-7-15)21-20-22(26)27-14-28-23(20)31(30-21)17-8-4-5-9-17/h1-3,6-7,10-12,14,17H,4-5,8-9,13H2,(H,29,32)(H2,26,27,28)
InChIKeyJYLLTWMLSGFHLA-UHFFFAOYSA-N
XLogP5.08
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-2-Methoxyphenyl}carbamate
CID 24905150
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
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
5-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1,3,4-oxadiazol-2(3H)-one
CID 25016454
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
1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 71578106
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
Ex. Cpd. 21
CID 134164070
US11208400, Example 32
CID 134439943
US11208400, Example 31
CID 134440201
benzyl [trans-4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexyl]carbamate
CID 136341308

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate (CID 59981399) is benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate is Nc1ncnc2c1c(-c1ccc(NC(=O)OCc3ccccc3)c(F)c1)nn2C1CCCC1.
What is the InChIKey of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The InChIKey is JYLLTWMLSGFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c25-18-12-16(10-11-19(18)29-24(32)33-13-15-6-2-1-3-7-15)21-20-22(26)27-14-28-23(20)31(30-21)17-8-4-5-9-17/h1-3,6-7,10-12,14,17H,4-5,8-9,13H2,(H,29,32)(H2,26,27,28).
What are the key properties of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate has a molecular weight of 446.49 g/mol, XLogP of 5.08, 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-fluorophenyl]carbamate is sourced from PubChem (CID 59981399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).