2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C18H16F3N3O2S — CID 46848570

IUPAC2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2nc(SCC2CC2)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)10-26-13-5-3-12(4-6-13)24-16(25)14-7-8-22-15(14)23-17(24)27-9-11-1-2-11/h3-8,11,22H,1-2,9-10H2
InChIKeyBVIBGMDFOAMWMI-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.16
Rot. Bonds6

About 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 46848570) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID46848570
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2nc(SCC2CC2)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)10-26-13-5-3-12(4-6-13)24-16(25)14-7-8-22-15(14)23-17(24)27-9-11-1-2-11/h3-8,11,22H,1-2,9-10H2
InChIKeyBVIBGMDFOAMWMI-UHFFFAOYSA-N
XLogP4.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 46848570) is 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc[nH]c2nc(SCC2CC2)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BVIBGMDFOAMWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c19-18(20,21)10-26-13-5-3-12(4-6-13)24-16(25)14-7-8-22-15(14)23-17(24)27-9-11-1-2-11/h3-8,11,22H,1-2,9-10H2.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 395.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46848570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).