bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane

C75H71Cl3F2N24 — CID 158695604

IUPACbis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane
SMILESC.C.C.C.C.Cc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.Cc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.Cc1nccc(-c2cn[nH]c2-c2ccc(F)cc2)n1.Clc1ccc(-c2[nH]ncc2-c2ncnc3nc[nH]c23)cc1.Fc1ccc(-c2[nH]ncc2-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H9ClN6.2C14H11ClN4.C14H9FN6.C14H11FN4.5CH4/c15-9-3-1-8(2-4-9)11-10(5-20-21-11)12-13-14(18-6-16-12)19-7-17-13;2*1-9-16-7-6-13(18-9)12-8-17-19-14(12)10-2-4-11(15)5-3-10;15-9-3-1-8(2-4-9)11-10(5-20-21-11)12-13-14(18-6-16-12)19-7-17-13;1-9-16-7-6-13(18-9)12-8-17-19-14(12)10-2-4-11(15)5-3-10;;;;;/h1-7H,(H,20,21)(H,16,17,18,19);2*2-8H,1H3,(H,17,19);1-7H,(H,20,21)(H,16,17,18,19);2-8H,1H3,(H,17,19);5*1H4
InChIKeyIGXBRYLHTBAHEY-UHFFFAOYSA-N
MW1452.92 g/mol
LogP18.77
Rot. Bonds10

About bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane

bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane (PubChem CID 158695604) has the molecular formula C75H71Cl3F2N24 and a molecular weight of 1452.92 g/mol. Its IUPAC name is bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane.

Molecular Properties

Compound Namebis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane
PubChem CID158695604
Molecular FormulaC75H71Cl3F2N24
Molecular Weight1452.92 g/mol
Exact Mass1450.53
IUPAC Namebis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane
SMILESC.C.C.C.C.Cc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.Cc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.Cc1nccc(-c2cn[nH]c2-c2ccc(F)cc2)n1.Clc1ccc(-c2[nH]ncc2-c2ncnc3nc[nH]c23)cc1.Fc1ccc(-c2[nH]ncc2-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H9ClN6.2C14H11ClN4.C14H9FN6.C14H11FN4.5CH4/c15-9-3-1-8(2-4-9)11-10(5-20-21-11)12-13-14(18-6-16-12)19-7-17-13;2*1-9-16-7-6-13(18-9)12-8-17-19-14(12)10-2-4-11(15)5-3-10;15-9-3-1-8(2-4-9)11-10(5-20-21-11)12-13-14(18-6-16-12)19-7-17-13;1-9-16-7-6-13(18-9)12-8-17-19-14(12)10-2-4-11(15)5-3-10;;;;;/h1-7H,(H,20,21)(H,16,17,18,19);2*2-8H,1H3,(H,17,19);1-7H,(H,20,21)(H,16,17,18,19);2-8H,1H3,(H,17,19);5*1H4
InChIKeyIGXBRYLHTBAHEY-UHFFFAOYSA-N
XLogP18.77
TPSA329.66 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001452.92
LogP ≤ 518.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane with MolForge

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Related Compounds

7-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 73777140
2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90718883
1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine
CID 121250039
2-fluoro-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035357
2-fluoro-4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035489
4-[6-[2-[(2-chloroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,5-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035490
4-[6-[2-[(3,4-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035661
N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136631167
N-[3-[2-[1-[[2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]methyl]-5-[5-(propan-2-ylamino)-3-pyridinyl]pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137246347
4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 138602694
3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 145032809
3-[4-(4,4-difluoropiperidin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
CID 145034066

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane?
The IUPAC name of bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane (CID 158695604) is bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane.
What is the SMILES notation for bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane?
The canonical SMILES for bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane is C.C.C.C.C.Cc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.Cc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.Cc1nccc(-c2cn[nH]c2-c2ccc(F)cc2)n1.Clc1ccc(-c2[nH]ncc2-c2ncnc3nc[nH]c23)cc1.Fc1ccc(-c2[nH]ncc2-c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane?
The InChIKey is IGXBRYLHTBAHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6.2C14H11ClN4.C14H9FN6.C14H11FN4.5CH4/c15-9-3-1-8(2-4-9)11-10(5-20-21-11)12-13-14(18-6-16-12)19-7-17-13;2*1-9-16-7-6-13(18-9)12-8-17-19-14(12)10-2-4-11(15)5-3-10;15-9-3-1-8(2-4-9)11-10(5-20-21-11)12-13-14(18-6-16-12)19-7-17-13;1-9-16-7-6-13(18-9)12-8-17-19-14(12)10-2-4-11(15)5-3-10;;;;;/h1-7H,(H,20,21)(H,16,17,18,19);2*2-8H,1H3,(H,17,19);1-7H,(H,20,21)(H,16,17,18,19);2-8H,1H3,(H,17,19);5*1H4.
What are the key properties of bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane?
bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane has a molecular weight of 1452.92 g/mol, XLogP of 18.77, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine);6-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-7H-purine;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-methylpyrimidine;6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7H-purine;methane is sourced from PubChem (CID 158695604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).