benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate

C47H51N11O4 — CID 158354852

IUPACbenzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl 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)c(N)c2C#N)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O2.C23H25N5O2/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;1-16-9-11-18(12-10-16)20-19(13-24)21(25)28(27-20)23(2,3)15-26-22(29)30-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28);4-12H,14-15,25H2,1-3H3,(H,26,29)
InChIKeyGSTBNVNTEPNFMW-UHFFFAOYSA-N
MW834.00 g/mol
LogP8.02
Rot. Bonds12

About benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate

benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-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 158354852) has the molecular formula C47H51N11O4 and a molecular weight of 834.00 g/mol. Its IUPAC name is benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
PubChem CID158354852
Molecular FormulaC47H51N11O4
Molecular Weight834.00 g/mol
Exact Mass833.41
IUPAC Namebenzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl 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)c(N)c2C#N)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O2.C23H25N5O2/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;1-16-9-11-18(12-10-16)20-19(13-24)21(25)28(27-20)23(2,3)15-26-22(29)30-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28);4-12H,14-15,25H2,1-3H3,(H,26,29)
InChIKeyGSTBNVNTEPNFMW-UHFFFAOYSA-N
XLogP8.02
TPSA213.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.00
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate with MolForge

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Related Compounds

cis-3-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)-5-phenyl-1,3-oxazolan-2-one acetate
CID 20817027
3-[4-[4-Amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one
CID 20817028
benzyl N-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
CID 56602611
Benzyl (2-(4-amino-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl)carbamate
CID 56602772
benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate
CID 56603024
N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide
CID 56603211
benzyl N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-cyanophenyl]carbamate
CID 59981392
[2-(4-Amino-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 66779959
benzyl N-[2-[4-amino-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate
CID 66780895
Acetic acid;3-[2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69847719
benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate
CID 70953961
2-[3-[4-[4-Amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-oxo-5-phenyl-1,3-oxazolidin-3-ium-3-yl]acetate
CID 87890876

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;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-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate (CID 158354852) is benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;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-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;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-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;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)c(N)c2C#N)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1.
What is the InChIKey of benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
The InChIKey is GSTBNVNTEPNFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.C23H25N5O2/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;1-16-9-11-18(12-10-16)20-19(13-24)21(25)28(27-20)23(2,3)15-26-22(29)30-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28);4-12H,14-15,25H2,1-3H3,(H,26,29).
What are the key properties of benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate?
benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-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 834.00 g/mol, XLogP of 8.02, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-amino-4-cyano-3-(4-methylphenyl)pyrazol-1-yl]-2-methylpropyl]carbamate;benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 158354852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).