1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide

C90H87BF6I3N31O8 — CID 158868427

IUPAC1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide
SMILESC#CC#CC.I.Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1.Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc([N+](=O)[O-])cc1)nn2C1CCCC1.Nc1ncnc2c1c(I)nn2C1CCCC1.Nc1ncnc2n[nH]c(I)c12.O=C=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(B(O)O)cc1
InChIInChI=1S/C24H22F3N7O.C16H16N6O2.C16H18N6.C10H12IN5.C8H4F3NO.C6H6BNO4.C5H4IN5.C5H4.HI/c25-24(26,27)15-4-3-5-17(12-15)32-23(35)31-16-10-8-14(9-11-16)20-19-21(28)29-13-30-22(19)34(33-20)18-6-1-2-7-18;17-15-13-14(10-5-7-12(8-6-10)22(23)24)20-21(11-3-1-2-4-11)16(13)19-9-18-15;17-11-7-5-10(6-8-11)14-13-15(18)19-9-20-16(13)22(21-14)12-3-1-2-4-12;11-8-7-9(12)13-5-14-10(7)16(15-8)6-3-1-2-4-6;9-8(10,11)6-2-1-3-7(4-6)12-5-13;9-7(10)5-1-3-6(4-2-5)8(11)12;6-3-2-4(7)8-1-9-5(2)11-10-3;1-3-5-4-2;/h3-5,8-13,18H,1-2,6-7H2,(H2,28,29,30)(H2,31,32,35);5-9,11H,1-4H2,(H2,17,18,19);5-9,12H,1-4,17H2,(H2,18,19,20);5-6H,1-4H2,(H2,12,13,14);1-4H;1-4,9-10H;1H,(H3,7,8,9,10,11);1H,2H3;1H
InChIKeyJUBFIXKRMPPWHM-UHFFFAOYSA-N
MW2236.41 g/mol
LogP17.60
Rot. Bonds13

About 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide

1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide (PubChem CID 158868427) has the molecular formula C90H87BF6I3N31O8 and a molecular weight of 2236.41 g/mol. Its IUPAC name is 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide
PubChem CID158868427
Molecular FormulaC90H87BF6I3N31O8
Molecular Weight2236.41 g/mol
Exact Mass2235.45
IUPAC Name1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide
SMILESC#CC#CC.I.Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1.Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc([N+](=O)[O-])cc1)nn2C1CCCC1.Nc1ncnc2c1c(I)nn2C1CCCC1.Nc1ncnc2n[nH]c(I)c12.O=C=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(B(O)O)cc1
InChIInChI=1S/C24H22F3N7O.C16H16N6O2.C16H18N6.C10H12IN5.C8H4F3NO.C6H6BNO4.C5H4IN5.C5H4.HI/c25-24(26,27)15-4-3-5-17(12-15)32-23(35)31-16-10-8-14(9-11-16)20-19-21(28)29-13-30-22(19)34(33-20)18-6-1-2-7-18;17-15-13-14(10-5-7-12(8-6-10)22(23)24)20-21(11-3-1-2-4-11)16(13)19-9-18-15;17-11-7-5-10(6-8-11)14-13-15(18)19-9-20-16(13)22(21-14)12-3-1-2-4-12;11-8-7-9(12)13-5-14-10(7)16(15-8)6-3-1-2-4-6;9-8(10,11)6-2-1-3-7(4-6)12-5-13;9-7(10)5-1-3-6(4-2-5)8(11)12;6-3-2-4(7)8-1-9-5(2)11-10-3;1-3-5-4-2;/h3-5,8-13,18H,1-2,6-7H2,(H2,28,29,30)(H2,31,32,35);5-9,11H,1-4H2,(H2,17,18,19);5-9,12H,1-4,17H2,(H2,18,19,20);5-6H,1-4H2,(H2,12,13,14);1-4H;1-4,9-10H;1H,(H3,7,8,9,10,11);1H,2H3;1H
InChIKeyJUBFIXKRMPPWHM-UHFFFAOYSA-N
XLogP17.60
TPSA582.28 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds13
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.41
LogP ≤ 517.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide with MolForge

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Related Compounds

3-(4-Aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 158951115
3-(4-Aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159015196

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide?
The IUPAC name of 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide (CID 158868427) is 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide.
What is the SMILES notation for 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide?
The canonical SMILES for 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide is C#CC#CC.I.Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1.Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc([N+](=O)[O-])cc1)nn2C1CCCC1.Nc1ncnc2c1c(I)nn2C1CCCC1.Nc1ncnc2n[nH]c(I)c12.O=C=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(B(O)O)cc1.
What is the InChIKey of 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide?
The InChIKey is JUBFIXKRMPPWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O.C16H16N6O2.C16H18N6.C10H12IN5.C8H4F3NO.C6H6BNO4.C5H4IN5.C5H4.HI/c25-24(26,27)15-4-3-5-17(12-15)32-23(35)31-16-10-8-14(9-11-16)20-19-21(28)29-13-30-22(19)34(33-20)18-6-1-2-7-18;17-15-13-14(10-5-7-12(8-6-10)22(23)24)20-21(11-3-1-2-4-11)16(13)19-9-18-15;17-11-7-5-10(6-8-11)14-13-15(18)19-9-20-16(13)22(21-14)12-3-1-2-4-12;11-8-7-9(12)13-5-14-10(7)16(15-8)6-3-1-2-4-6;9-8(10,11)6-2-1-3-7(4-6)12-5-13;9-7(10)5-1-3-6(4-2-5)8(11)12;6-3-2-4(7)8-1-9-5(2)11-10-3;1-3-5-4-2;/h3-5,8-13,18H,1-2,6-7H2,(H2,28,29,30)(H2,31,32,35);5-9,11H,1-4H2,(H2,17,18,19);5-9,12H,1-4,17H2,(H2,18,19,20);5-6H,1-4H2,(H2,12,13,14);1-4H;1-4,9-10H;1H,(H3,7,8,9,10,11);1H,2H3;1H.
What are the key properties of 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide?
1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide has a molecular weight of 2236.41 g/mol, XLogP of 17.60, 13 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;penta-1,3-diyne;hydroiodide is sourced from PubChem (CID 158868427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).