4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile

C18H15F3N4O2S — CID 59416336

IUPAC4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)11-27-13-5-3-12(4-6-13)25-16(26)15-14(7-9-23-15)24-17(25)28-10-2-1-8-22/h3-7,9,23H,1-2,10-11H2
InChIKeyYTBLDCQCKCJNGB-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.05
Rot. Bonds7

About 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile

4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile (PubChem CID 59416336) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile
PubChem CID59416336
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)11-27-13-5-3-12(4-6-13)25-16(26)15-14(7-9-23-15)24-17(25)28-10-2-1-8-22/h3-7,9,23H,1-2,10-11H2
InChIKeyYTBLDCQCKCJNGB-UHFFFAOYSA-N
XLogP4.05
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416463
3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid
CID 59416226
N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416364
N-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416445
N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 59416312
N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 59416242
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
3-(4-hydroxyphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 70865183
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 59416488
6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
CID 159127808

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile (CID 59416336) is 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile is N#CCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile?
The InChIKey is YTBLDCQCKCJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)11-27-13-5-3-12(4-6-13)25-16(26)15-14(7-9-23-15)24-17(25)28-10-2-1-8-22/h3-7,9,23H,1-2,10-11H2.
What are the key properties of 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile?
4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile has a molecular weight of 408.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 59416336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).