8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione

C20H30F3N5O2S — CID 69451125

IUPAC8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
SMILESCn1c(=O)n(CC2CCCCC2)c(=O)c2c1nc(SC(C)(C)CN)n2CCC(F)(F)F
InChIInChI=1S/C20H30F3N5O2S/c1-19(2,12-24)31-17-25-15-14(27(17)10-9-20(21,22)23)16(29)28(18(30)26(15)3)11-13-7-5-4-6-8-13/h13H,4-12,24H2,1-3H3
InChIKeyYHNJHRKECMWVRP-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.26
Rot. Bonds7

About 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione

8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione (PubChem CID 69451125) has the molecular formula C20H30F3N5O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
PubChem CID69451125
Molecular FormulaC20H30F3N5O2S
Molecular Weight461.55 g/mol
Exact Mass461.21
IUPAC Name8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
SMILESCn1c(=O)n(CC2CCCCC2)c(=O)c2c1nc(SC(C)(C)CN)n2CCC(F)(F)F
InChIInChI=1S/C20H30F3N5O2S/c1-19(2,12-24)31-17-25-15-14(27(17)10-9-20(21,22)23)16(29)28(18(30)26(15)3)11-13-7-5-4-6-8-13/h13H,4-12,24H2,1-3H3
InChIKeyYHNJHRKECMWVRP-UHFFFAOYSA-N
XLogP3.26
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione with MolForge

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Related Compounds

8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
CID 69452891
1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298197
8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
CID 153298083
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 66953738
8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69451868
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954015
1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 177374171
8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-(2-methyl-3-oxo-3-phenylpropyl)purine-2,6-dione
CID 69450633
8-amino-1,3-bis(cyclopropylmethyl)-7-methylpurine-2,6-dione
CID 10039809
8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
CID 69452047
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione
CID 3076822

Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?
The IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione (CID 69451125) is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione.
What is the SMILES notation for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?
The canonical SMILES for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione is Cn1c(=O)n(CC2CCCCC2)c(=O)c2c1nc(SC(C)(C)CN)n2CCC(F)(F)F.
What is the InChIKey of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?
The InChIKey is YHNJHRKECMWVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2S/c1-19(2,12-24)31-17-25-15-14(27(17)10-9-20(21,22)23)16(29)28(18(30)26(15)3)11-13-7-5-4-6-8-13/h13H,4-12,24H2,1-3H3.
What are the key properties of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?
8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione has a molecular weight of 461.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione is sourced from PubChem (CID 69451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).