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)

C142H127F6N35O13 — CID 157098406

IUPAC8-[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)
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(OC)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(-c5ccccc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(C(F)(F)F)cc5)cc4-c4ccc(C(F)(F)F)cc4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(OC)cc5)cc4-c4ccc(OC)cc4)nc3)nc21
InChIInChI=1S/C33H25F6N7O2.C33H31N7O4.C26H25N7O3.2C25H23N7O2/c1-2-15-44-29-27(30(47)45(31(44)48)23-12-13-23)41-28(42-29)20-7-14-26(40-17-20)46-25(19-5-10-22(11-6-19)33(37,38)39)16-24(43-46)18-3-8-21(9-4-18)32(34,35)36;1-4-17-38-31-29(32(41)39(33(38)42)23-10-11-23)35-30(36-31)22-9-16-28(34-19-22)40-27(21-7-14-25(44-3)15-8-21)18-26(37-40)20-5-12-24(43-2)13-6-20;1-3-12-31-24-22(25(34)33(26(31)35)19-7-8-19)29-23(30-24)17-6-11-21(27-13-17)32-15-18(14-28-32)16-4-9-20(36-2)10-5-16;2*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/h3-11,14,16-17,23H,2,12-13,15H2,1H3,(H,41,42);5-9,12-16,18-19,23H,4,10-11,17H2,1-3H3,(H,35,36);4-6,9-11,13-15,19H,3,7-8,12H2,1-2H3,(H,29,30);2*3-8,11,13-15,19H,2,9-10,12H2,1H3,(H,28,29)
InChIKeyAFMBBENQGJDBTA-UHFFFAOYSA-N
MW2645.80 g/mol
LogP23.13
Rot. Bonds35

About 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)

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) (PubChem CID 157098406) has the molecular formula C142H127F6N35O13 and a molecular weight of 2645.80 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name8-[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)
PubChem CID157098406
Molecular FormulaC142H127F6N35O13
Molecular Weight2645.80 g/mol
Exact Mass2644.03
IUPAC Name8-[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)
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(OC)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(-c5ccccc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(C(F)(F)F)cc5)cc4-c4ccc(C(F)(F)F)cc4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(OC)cc5)cc4-c4ccc(OC)cc4)nc3)nc21
InChIInChI=1S/C33H25F6N7O2.C33H31N7O4.C26H25N7O3.2C25H23N7O2/c1-2-15-44-29-27(30(47)45(31(44)48)23-12-13-23)41-28(42-29)20-7-14-26(40-17-20)46-25(19-5-10-22(11-6-19)33(37,38)39)16-24(43-46)18-3-8-21(9-4-18)32(34,35)36;1-4-17-38-31-29(32(41)39(33(38)42)23-10-11-23)35-30(36-31)22-9-16-28(34-19-22)40-27(21-7-14-25(44-3)15-8-21)18-26(37-40)20-5-12-24(43-2)13-6-20;1-3-12-31-24-22(25(34)33(26(31)35)19-7-8-19)29-23(30-24)17-6-11-21(27-13-17)32-15-18(14-28-32)16-4-9-20(36-2)10-5-16;2*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/h3-11,14,16-17,23H,2,12-13,15H2,1H3,(H,41,42);5-9,12-16,18-19,23H,4,10-11,17H2,1-3H3,(H,35,36);4-6,9-11,13-15,19H,3,7-8,12H2,1-2H3,(H,29,30);2*3-8,11,13-15,19H,2,9-10,12H2,1H3,(H,28,29)
InChIKeyAFMBBENQGJDBTA-UHFFFAOYSA-N
XLogP23.13
TPSA544.64 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds35
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002645.80
LogP ≤ 523.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Analyze 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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone
CID 123374972
N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123473923
[5-(4-Fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;piperidin-1-yl-[5-piperidin-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;piperidin-1-yl-[5-pyrimidin-5-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 157202689
2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 157288169
6-cyclopropyl-N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[3-[4-(trifluoromethoxy)phenyl]oxan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[3-[4-(trifluoromethyl)phenyl]oxan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]oxan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]oxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;6-methyl-N-[3-[4-(trifluoromethyl)phenyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157687704
5-(1,1-Difluoroethyl)-3-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,5-b]pyridazine;1-(1,1-difluoroethyl)-7-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine;8-(1,1-difluoroethyl)-2-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyrimidine;1-(1,1-difluoroethyl)-7-[4-(trifluoromethoxy)phenyl]imidazo[1,5-c]pyrimidine;3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine;3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolo[1,2-c]pyrimidine;7-[4-(trifluoromethoxy)phenyl]indolizine;2-[4-(trifluoromethoxy)phenyl]pyrrolo[1,2-a]pyrimidine;3-[4-(trifluoromethoxy)phenyl]pyrrolo[1,2-c]pyrimidine
CID 157854114
(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;N-[3-(1-methylpyrazol-4-yl)-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide;N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 158129758
(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3-methoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158200963
3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylbenzamide;3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide;4-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[(4-methoxyphenyl)methyl]benzamide;3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide;3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-(1-methylpyrazol-4-yl)-2-pyrrolidin-3-ylimidazo[1,2-a]pyrazin-8-amine
CID 158278593
1-[3,3-Dimethyl-4-[6-(4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[3,3-dimethyl-4-[8-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one;4-[2-[4-(2-hydroxy-2-methylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]-8-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]benzonitrile
CID 158328826
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
5-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methyl-2-morpholin-4-ylpropanamide;2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158575134

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(OC)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(-c5ccccc5)cn4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(C(F)(F)F)cc5)cc4-c4ccc(C(F)(F)F)cc4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(OC)cc5)cc4-c4ccc(OC)cc4)nc3)nc21.
What is the InChIKey of 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)?
The InChIKey is AFMBBENQGJDBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6N7O2.C33H31N7O4.C26H25N7O3.2C25H23N7O2/c1-2-15-44-29-27(30(47)45(31(44)48)23-12-13-23)41-28(42-29)20-7-14-26(40-17-20)46-25(19-5-10-22(11-6-19)33(37,38)39)16-24(43-46)18-3-8-21(9-4-18)32(34,35)36;1-4-17-38-31-29(32(41)39(33(38)42)23-10-11-23)35-30(36-31)22-9-16-28(34-19-22)40-27(21-7-14-25(44-3)15-8-21)18-26(37-40)20-5-12-24(43-2)13-6-20;1-3-12-31-24-22(25(34)33(26(31)35)19-7-8-19)29-23(30-24)17-6-11-21(27-13-17)32-15-18(14-28-32)16-4-9-20(36-2)10-5-16;2*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/h3-11,14,16-17,23H,2,12-13,15H2,1H3,(H,41,42);5-9,12-16,18-19,23H,4,10-11,17H2,1-3H3,(H,35,36);4-6,9-11,13-15,19H,3,7-8,12H2,1-2H3,(H,29,30);2*3-8,11,13-15,19H,2,9-10,12H2,1H3,(H,28,29).
What are the key properties of 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)?
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) has a molecular weight of 2645.80 g/mol, XLogP of 23.13, 35 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157098406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).