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

C25H23N7O2 — CID 59981392

IUPACbenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate
SMILESN#Cc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H23N7O2/c26-13-18-12-17(10-11-20(18)30-25(33)34-14-16-6-2-1-3-7-16)22-21-23(27)28-15-29-24(21)32(31-22)19-8-4-5-9-19/h1-3,6-7,10-12,15,19H,4-5,8-9,14H2,(H,30,33)(H2,27,28,29)
InChIKeyAYITWIWIQYACLL-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.81
Rot. Bonds5

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

benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate (PubChem CID 59981392) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate
PubChem CID59981392
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Namebenzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate
SMILESN#Cc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H23N7O2/c26-13-18-12-17(10-11-20(18)30-25(33)34-14-16-6-2-1-3-7-16)22-21-23(27)28-15-29-24(21)32(31-22)19-8-4-5-9-19/h1-3,6-7,10-12,15,19H,4-5,8-9,14H2,(H,30,33)(H2,27,28,29)
InChIKeyAYITWIWIQYACLL-UHFFFAOYSA-N
XLogP4.81
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
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-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate
CID 53914581
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 4-[4-(2-fluoro-4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68043992
benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate
CID 70810054
benzyl N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 141609149
benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
CID 156703076
benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
CID 156703078
phenyl N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
CID 162386295
3-(4-Amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162386400

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate (CID 59981392) is benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate is N#Cc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate?
The InChIKey is AYITWIWIQYACLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c26-13-18-12-17(10-11-20(18)30-25(33)34-14-16-6-2-1-3-7-16)22-21-23(27)28-15-29-24(21)32(31-22)19-8-4-5-9-19/h1-3,6-7,10-12,15,19H,4-5,8-9,14H2,(H,30,33)(H2,27,28,29).
What are the key properties of benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate?
benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate has a molecular weight of 453.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-cyanophenyl]carbamate is sourced from PubChem (CID 59981392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).