8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione

C135H134F6N42O12 — CID 158461240

IUPAC8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(C(F)(F)F)cc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccccc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C(C)(C)C)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C(F)(F)F)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(CC)cn4)nc3)nc21
InChIInChI=1S/C26H22F3N7O2.C25H23N7O2.C23H27N7O2.C21H23N7O2.C20H18F3N7O2.C20H21N7O2/c1-2-11-34-23-21(24(37)36(25(34)38)19-8-9-19)32-22(33-23)16-5-10-20(30-12-16)35-14-17(13-31-35)15-3-6-18(7-4-15)26(27,28)29;1-2-12-30-23-21(24(33)32(25(30)34)19-9-10-19)28-22(29-23)17-8-11-20(26-13-17)31-15-18(14-27-31)16-6-4-3-5-7-16;1-5-10-28-20-18(21(31)30(22(28)32)16-7-8-16)26-19(27-20)14-6-9-17(24-11-14)29-13-15(12-25-29)23(2,3)4;1-3-9-26-19-17(20(29)28(21(26)30)15-6-7-15)24-18(25-19)14-5-8-16(22-11-14)27-12-13(4-2)10-23-27;1-2-7-28-17-15(18(31)30(19(28)32)13-4-5-13)26-16(27-17)11-3-6-14(24-8-11)29-10-12(9-25-29)20(21,22)23;1-3-8-25-18-16(19(28)27(20(25)29)14-5-6-14)23-17(24-18)13-4-7-15(21-10-13)26-11-12(2)9-22-26/h3-7,10,12-14,19H,2,8-9,11H2,1H3,(H,32,33);3-8,11,13-15,19H,2,9-10,12H2,1H3,(H,28,29);6,9,11-13,16H,5,7-8,10H2,1-4H3,(H,26,27);5,8,10-12,15H,3-4,6-7,9H2,1-2H3,(H,24,25);3,6,8-10,13H,2,4-5,7H2,1H3,(H,26,27);4,7,9-11,14H,3,5-6,8H2,1-2H3,(H,23,24)
InChIKeyHFEUKLLLGLHXKO-UHFFFAOYSA-N
MW2650.83 g/mol
LogP18.81
Rot. Bonds33

About 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione

8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione (PubChem CID 158461240) has the molecular formula C135H134F6N42O12 and a molecular weight of 2650.83 g/mol. Its IUPAC name is 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione
PubChem CID158461240
Molecular FormulaC135H134F6N42O12
Molecular Weight2650.83 g/mol
Exact Mass2649.11
IUPAC Name8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(C(F)(F)F)cc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccccc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C(C)(C)C)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C(F)(F)F)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(CC)cn4)nc3)nc21
InChIInChI=1S/C26H22F3N7O2.C25H23N7O2.C23H27N7O2.C21H23N7O2.C20H18F3N7O2.C20H21N7O2/c1-2-11-34-23-21(24(37)36(25(34)38)19-8-9-19)32-22(33-23)16-5-10-20(30-12-16)35-14-17(13-31-35)15-3-6-18(7-4-15)26(27,28)29;1-2-12-30-23-21(24(33)32(25(30)34)19-9-10-19)28-22(29-23)17-8-11-20(26-13-17)31-15-18(14-27-31)16-6-4-3-5-7-16;1-5-10-28-20-18(21(31)30(22(28)32)16-7-8-16)26-19(27-20)14-6-9-17(24-11-14)29-13-15(12-25-29)23(2,3)4;1-3-9-26-19-17(20(29)28(21(26)30)15-6-7-15)24-18(25-19)14-5-8-16(22-11-14)27-12-13(4-2)10-23-27;1-2-7-28-17-15(18(31)30(19(28)32)13-4-5-13)26-16(27-17)11-3-6-14(24-8-11)29-10-12(9-25-29)20(21,22)23;1-3-8-25-18-16(19(28)27(20(25)29)14-5-6-14)23-17(24-18)13-4-7-15(21-10-13)26-11-12(2)9-22-26/h3-7,10,12-14,19H,2,8-9,11H2,1H3,(H,32,33);3-8,11,13-15,19H,2,9-10,12H2,1H3,(H,28,29);6,9,11-13,16H,5,7-8,10H2,1-4H3,(H,26,27);5,8,10-12,15H,3-4,6-7,9H2,1-2H3,(H,24,25);3,6,8-10,13H,2,4-5,7H2,1H3,(H,26,27);4,7,9-11,14H,3,5-6,8H2,1-2H3,(H,23,24)
InChIKeyHFEUKLLLGLHXKO-UHFFFAOYSA-N
XLogP18.81
TPSA620.34 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds33
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002650.83
LogP ≤ 518.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Analyze 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridin-3-yl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione
CID 11996594
1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridin-3-yl]-7H-purine-2,6-dione
CID 11996746
1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione
CID 70990236
1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123415167
N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-8-[3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-2-pyridinyl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 123737199
N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-(3-fluoropyrrolidin-1-yl)-1-[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123839257
N-[6-[(4,4-difluoropiperidin-1-yl)methyl]pyridin-2-yl]-8-[(3R)-3-fluoro-1-[[6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyridin-2-yl]methyl]pyrrolidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 126708734
N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-[[2-[[6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 145564679
7-[[4-[3-(1-acetylazetidin-3-yl)-5-(trifluoromethyl)-1H-imidazol-3-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylazetidin-3-yl)-5-(trifluoromethyl)-1H-imidazol-3-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157090055
8-[6-[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-[4-(4-methoxyphenyl)pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;bis(1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione)
CID 157098406
CID 157103917
CID 157103917
[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-1-(2H-pyrrol-4-yl)piperazin-2-one;[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]methanone;3,3,3-trifluoro-1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 157134662

Frequently Asked Questions

What is the IUPAC name of 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
The IUPAC name of 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione (CID 158461240) is 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(C(F)(F)F)cc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccccc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C(C)(C)C)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C(F)(F)F)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(C)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(CC)cn4)nc3)nc21.
What is the InChIKey of 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
The InChIKey is HFEUKLLLGLHXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2.C25H23N7O2.C23H27N7O2.C21H23N7O2.C20H18F3N7O2.C20H21N7O2/c1-2-11-34-23-21(24(37)36(25(34)38)19-8-9-19)32-22(33-23)16-5-10-20(30-12-16)35-14-17(13-31-35)15-3-6-18(7-4-15)26(27,28)29;1-2-12-30-23-21(24(33)32(25(30)34)19-9-10-19)28-22(29-23)17-8-11-20(26-13-17)31-15-18(14-27-31)16-6-4-3-5-7-16;1-5-10-28-20-18(21(31)30(22(28)32)16-7-8-16)26-19(27-20)14-6-9-17(24-11-14)29-13-15(12-25-29)23(2,3)4;1-3-9-26-19-17(20(29)28(21(26)30)15-6-7-15)24-18(25-19)14-5-8-16(22-11-14)27-12-13(4-2)10-23-27;1-2-7-28-17-15(18(31)30(19(28)32)13-4-5-13)26-16(27-17)11-3-6-14(24-8-11)29-10-12(9-25-29)20(21,22)23;1-3-8-25-18-16(19(28)27(20(25)29)14-5-6-14)23-17(24-18)13-4-7-15(21-10-13)26-11-12(2)9-22-26/h3-7,10,12-14,19H,2,8-9,11H2,1H3,(H,32,33);3-8,11,13-15,19H,2,9-10,12H2,1H3,(H,28,29);6,9,11-13,16H,5,7-8,10H2,1-4H3,(H,26,27);5,8,10-12,15H,3-4,6-7,9H2,1-2H3,(H,24,25);3,6,8-10,13H,2,4-5,7H2,1H3,(H,26,27);4,7,9-11,14H,3,5-6,8H2,1-2H3,(H,23,24).
What are the key properties of 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione has a molecular weight of 2650.83 g/mol, XLogP of 18.81, 33 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-ethylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-8-[6-(4-phenylpyrazol-1-yl)-3-pyridinyl]-3-propyl-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione;1-cyclopropyl-3-propyl-8-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione is sourced from PubChem (CID 158461240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).