2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C27H28F3N5O4S — CID 3538756

IUPAC2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C27H28F3N5O4S/c1-26(2,3)17-8-6-16(7-9-17)14-35-21-22(33(4)25(38)34(5)23(21)37)32-24(35)40-15-20(36)31-18-10-12-19(13-11-18)39-27(28,29)30/h6-13H,14-15H2,1-5H3,(H,31,36)
InChIKeyHESGQBJTSYQBPN-UHFFFAOYSA-N
MW575.61 g/mol
LogP4.41
Rot. Bonds7

About 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 3538756) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID3538756
Molecular FormulaC27H28F3N5O4S
Molecular Weight575.61 g/mol
Exact Mass575.18
IUPAC Name2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C27H28F3N5O4S/c1-26(2,3)17-8-6-16(7-9-17)14-35-21-22(33(4)25(38)34(5)23(21)37)32-24(35)40-15-20(36)31-18-10-12-19(13-11-18)39-27(28,29)30/h6-13H,14-15H2,1-5H3,(H,31,36)
InChIKeyHESGQBJTSYQBPN-UHFFFAOYSA-N
XLogP4.41
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 4045672
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3188071
2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3153527
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 3538756) is 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O.
What is the InChIKey of 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is HESGQBJTSYQBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-26(2,3)17-8-6-16(7-9-17)14-35-21-22(33(4)25(38)34(5)23(21)37)32-24(35)40-15-20(36)31-18-10-12-19(13-11-18)39-27(28,29)30/h6-13H,14-15H2,1-5H3,(H,31,36).
What are the key properties of 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 575.61 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 3538756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).