2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide

C37H36ClN11O6S — CID 143919614

IUPAC2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(CCNC(=O)Cn2ncc3c2c(=O)n(CCn2c(=O)n(C)c(=O)c4c2cnn4CC(=O)Nc2nc(-c4ccc(Cl)cc4)cs2)c(=O)n3C)cc1
InChIInChI=1S/C37H36ClN11O6S/c1-4-22-5-7-23(8-6-22)13-14-39-29(50)19-48-31-27(17-40-48)44(2)36(54)47(34(31)53)16-15-46-28-18-41-49(32(28)33(52)45(3)37(46)55)20-30(51)43-35-42-26(21-56-35)24-9-11-25(38)12-10-24/h5-12,17-18,21H,4,13-16,19-20H2,1-3H3,(H,39,50)(H,42,43,51)
InChIKeyFSYWPKUPOWQFGK-UHFFFAOYSA-N
MW798.29 g/mol
LogP2.14
Rot. Bonds13

About 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide

2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide (PubChem CID 143919614) has the molecular formula C37H36ClN11O6S and a molecular weight of 798.29 g/mol. Its IUPAC name is 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide
PubChem CID143919614
Molecular FormulaC37H36ClN11O6S
Molecular Weight798.29 g/mol
Exact Mass797.23
IUPAC Name2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(CCNC(=O)Cn2ncc3c2c(=O)n(CCn2c(=O)n(C)c(=O)c4c2cnn4CC(=O)Nc2nc(-c4ccc(Cl)cc4)cs2)c(=O)n3C)cc1
InChIInChI=1S/C37H36ClN11O6S/c1-4-22-5-7-23(8-6-22)13-14-39-29(50)19-48-31-27(17-40-48)44(2)36(54)47(34(31)53)16-15-46-28-18-41-49(32(28)33(52)45(3)37(46)55)20-30(51)43-35-42-26(21-56-35)24-9-11-25(38)12-10-24/h5-12,17-18,21H,4,13-16,19-20H2,1-3H3,(H,39,50)(H,42,43,51)
InChIKeyFSYWPKUPOWQFGK-UHFFFAOYSA-N
XLogP2.14
TPSA194.73 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049567
2-[4-[4-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049572
2-[4-[4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049626
2-[4-[4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049672
2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049678
2-[4-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049835
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 46946846
10a-(4-chlorophenyl)-1-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-3,10-dihydro-2H-imidazo[1,2-g][1,6]naphthyridin-5-one
CID 59156885
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 87424015
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 87424398
10a-(4-chlorophenyl)-1-[2-[5-(1,1-difluoroethyl)-3-methylpyrazol-1-yl]-1,3-thiazole-4-carbonyl]-3,10-dihydro-2H-imidazo[1,2-g][1,6]naphthyridin-5-one
CID 129212497
(2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
CID 175255911

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide (CID 143919614) is 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide is CCc1ccc(CCNC(=O)Cn2ncc3c2c(=O)n(CCn2c(=O)n(C)c(=O)c4c2cnn4CC(=O)Nc2nc(-c4ccc(Cl)cc4)cs2)c(=O)n3C)cc1.
What is the InChIKey of 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is FSYWPKUPOWQFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN11O6S/c1-4-22-5-7-23(8-6-22)13-14-39-29(50)19-48-31-27(17-40-48)44(2)36(54)47(34(31)53)16-15-46-28-18-41-49(32(28)33(52)45(3)37(46)55)20-30(51)43-35-42-26(21-56-35)24-9-11-25(38)12-10-24/h5-12,17-18,21H,4,13-16,19-20H2,1-3H3,(H,39,50)(H,42,43,51).
What are the key properties of 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide?
2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 798.29 g/mol, XLogP of 2.14, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-6-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]ethyl]-4-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl]-N-[2-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 143919614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).