4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C86H76BrF3N18 — CID 161120255

IUPAC4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESBrc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.FC(F)(F)c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.c1ccc(C(c2ccccc2)N2CC3CC2CN3c2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C29H25F3N6.C29H26N6.C28H25BrN6/c30-29(31,32)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)36-15-17-37(18-16-36)27-25-19-35-38(28(25)34-20-33-27)24-9-5-2-6-10-24;1-4-10-21(11-5-1)27(22-12-6-2-7-13-22)33-18-25-16-24(33)19-34(25)28-26-17-32-35(29(26)31-20-30-28)23-14-8-3-9-15-23;29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2;1-15,17,20,24-25,27H,16,18-19H2;1-14,19-20,26H,15-18H2
InChIKeyUKVXUQJMDZUXPE-UHFFFAOYSA-N
MW1498.58 g/mol
LogP16.10
Rot. Bonds15

About 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 161120255) has the molecular formula C86H76BrF3N18 and a molecular weight of 1498.58 g/mol. Its IUPAC name is 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID161120255
Molecular FormulaC86H76BrF3N18
Molecular Weight1498.58 g/mol
Exact Mass1496.56
IUPAC Name4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESBrc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.FC(F)(F)c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.c1ccc(C(c2ccccc2)N2CC3CC2CN3c2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C29H25F3N6.C29H26N6.C28H25BrN6/c30-29(31,32)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)36-15-17-37(18-16-36)27-25-19-35-38(28(25)34-20-33-27)24-9-5-2-6-10-24;1-4-10-21(11-5-1)27(22-12-6-2-7-13-22)33-18-25-16-24(33)19-34(25)28-26-17-32-35(29(26)31-20-30-28)23-14-8-3-9-15-23;29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2;1-15,17,20,24-25,27H,16,18-19H2;1-14,19-20,26H,15-18H2
InChIKeyUKVXUQJMDZUXPE-UHFFFAOYSA-N
XLogP16.10
TPSA150.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.58
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine with MolForge

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Related Compounds

4-[4-[(4-Bromophenyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011470
1,2-Bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87577635
1,2-Bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87577660
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine
CID 155376550
4-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-(difluoromethyl)pyrazol-3-yl]-6-[(7R)-5-[(2,4-difluorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376640
Tetraaluminum;8-(3,5-dimethylpyrazol-1-yl)-2-phenylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(3-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(4-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-olate
CID 157220125
3-[6-[3-(3-bromophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-fluoro-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(4-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
CID 157567474
8-[2-(Difluoromethyl)-6-methyl-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(2,6-dimethyl-4-pyridinyl)-7-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(2,6-dimethyl-4-pyridinyl)-7-phenylimidazo[1,2-c]pyrimidin-5-amine;8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 158323489
Pentazinc;8-(3,5-dimethylpyrazol-1-yl)-2-phenylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(4-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-methyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-phenyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-olate
CID 158445445
5-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]imidazo[1,2-a]pyridine;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-[(2-pyrazol-1-ylphenyl)methyl]piperidin-2-yl]imidazo[1,2-a]pyridine
CID 158453921
Bis(3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(cyclopropylmethyl)-7-[[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-7-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-7-[(4-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 158696229
CID 159026990
CID 159026990

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 161120255) is 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is Brc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.FC(F)(F)c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.c1ccc(C(c2ccccc2)N2CC3CC2CN3c2ncnc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is UKVXUQJMDZUXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6.C29H26N6.C28H25BrN6/c30-29(31,32)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)36-15-17-37(18-16-36)27-25-19-35-38(28(25)34-20-33-27)24-9-5-2-6-10-24;1-4-10-21(11-5-1)27(22-12-6-2-7-13-22)33-18-25-16-24(33)19-34(25)28-26-17-32-35(29(26)31-20-30-28)23-14-8-3-9-15-23;29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2;1-15,17,20,24-25,27H,16,18-19H2;1-14,19-20,26H,15-18H2.
What are the key properties of 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 1498.58 g/mol, XLogP of 16.10, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 161120255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).