1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C41H41F3N13O+ — CID 123260452

IUPAC1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ccc(-c2c3c(N)ncnc3[n+](C3CCCC3)n2Cc2nc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)nn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C41H40F3N13O/c42-41(43,44)25-6-5-7-28(20-25)51-40(58)50-27-18-14-23(15-19-27)34-32-37(47)52-31(53-39(32)56(54-34)29-8-1-2-9-29)21-55-35(24-12-16-26(45)17-13-24)33-36(46)48-22-49-38(33)57(55)30-10-3-4-11-30/h5-7,12-20,22,29-30H,1-4,8-11,21H2,(H7,45,46,47,48,49,50,51,52,53,54,58)/p+1
InChIKeyHRMMTTHLRYJOML-UHFFFAOYSA-O
MW788.86 g/mol
LogP7.88
Rot. Bonds8

About 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123260452) has the molecular formula C41H41F3N13O+ and a molecular weight of 788.86 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID123260452
Molecular FormulaC41H41F3N13O+
Molecular Weight788.86 g/mol
Exact Mass788.35
IUPAC Name1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ccc(-c2c3c(N)ncnc3[n+](C3CCCC3)n2Cc2nc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)nn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C41H40F3N13O/c42-41(43,44)25-6-5-7-28(20-25)51-40(58)50-27-18-14-23(15-19-27)34-32-37(47)52-31(53-39(32)56(54-34)29-8-1-2-9-29)21-55-35(24-12-16-26(45)17-13-24)33-36(46)48-22-49-38(33)57(55)30-10-3-4-11-30/h5-7,12-20,22,29-30H,1-4,8-11,21H2,(H7,45,46,47,48,49,50,51,52,53,54,58)/p+1
InChIKeyHRMMTTHLRYJOML-UHFFFAOYSA-O
XLogP7.88
TPSA197.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 57.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 3
CID 6539954
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
N-(3-((4-Amino-1-cyclopentyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenyl)-N'-(3-(trifluoromethyl)phenyl)urea
CID 25011744
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
3-(2-benzyl-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218685
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212482
1-[(4-aminocyclohexyl)methyl]-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212509
1-[1-Methyl-5-[(imidazo[1,2-b]pyridazine-3-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605222
N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-[ethyl(methyl)amino]acetamide
CID 134342227
1-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-m-tolyl-urea
CID 24894620
3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11399527

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123260452) is 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ccc(-c2c3c(N)ncnc3[n+](C3CCCC3)n2Cc2nc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)nn(C4CCCC4)c3n2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HRMMTTHLRYJOML-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H40F3N13O/c42-41(43,44)25-6-5-7-28(20-25)51-40(58)50-27-18-14-23(15-19-27)34-32-37(47)52-31(53-39(32)56(54-34)29-8-1-2-9-29)21-55-35(24-12-16-26(45)17-13-24)33-36(46)48-22-49-38(33)57(55)30-10-3-4-11-30/h5-7,12-20,22,29-30H,1-4,8-11,21H2,(H7,45,46,47,48,49,50,51,52,53,54,58)/p+1.
What are the key properties of 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 788.86 g/mol, XLogP of 7.88, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[[4-amino-3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123260452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).