7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione

C85H79N27O8S4 — CID 161490885

IUPAC7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1
InChIInChI=1S/C24H22N8O2S.C21H20N6O2S.C20H19N7O2S.C20H18N6O2S/c1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27;1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h4-11,14H,3,12-13H2,1-2H3,(H,27,33,34);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29);3-9,12H,2,10-11H2,1H3,(H,23,27,28)
InChIKeyWFPAIPGZOCBFIR-UHFFFAOYSA-N
MW1735.02 g/mol
LogP9.43
Rot. Bonds21

About 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione

7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 161490885) has the molecular formula C85H79N27O8S4 and a molecular weight of 1735.02 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
PubChem CID161490885
Molecular FormulaC85H79N27O8S4
Molecular Weight1735.02 g/mol
Exact Mass1733.55
IUPAC Name7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1
InChIInChI=1S/C24H22N8O2S.C21H20N6O2S.C20H19N7O2S.C20H18N6O2S/c1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27;1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h4-11,14H,3,12-13H2,1-2H3,(H,27,33,34);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29);3-9,12H,2,10-11H2,1H3,(H,23,27,28)
InChIKeyWFPAIPGZOCBFIR-UHFFFAOYSA-N
XLogP9.43
TPSA390.63 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.02
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

CID 134205593
CID 134205593
3-Ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
CID 134205585
8-[(2-Chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
CID 134220516
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156505508
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156506411
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156515593
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156515641
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156515643
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156515675
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-b]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156516016
7-Benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione
CID 158112407
[(2S)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanone;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]methanone;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 167706720

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione (CID 161490885) is 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The InChIKey is WFPAIPGZOCBFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2S.C21H20N6O2S.C20H19N7O2S.C20H18N6O2S/c1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27;1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h4-11,14H,3,12-13H2,1-2H3,(H,27,33,34);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29);3-9,12H,2,10-11H2,1H3,(H,23,27,28).
What are the key properties of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 1735.02 g/mol, XLogP of 9.43, 21 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 161490885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).