3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C19H17F3N4OS — CID 133302758

IUPAC3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(c1ncnc2sc(-c3ccccc3)cc12)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H17F3N4OS/c1-25(14-7-8-26(18(14)27)10-19(20,21)22)16-13-9-15(12-5-3-2-4-6-12)28-17(13)24-11-23-16/h2-6,9,11,14H,7-8,10H2,1H3
InChIKeyVUIKCIYSUURSRV-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.96
Rot. Bonds4

About 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 133302758) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID133302758
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(c1ncnc2sc(-c3ccccc3)cc12)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H17F3N4OS/c1-25(14-7-8-26(18(14)27)10-19(20,21)22)16-13-9-15(12-5-3-2-4-6-12)28-17(13)24-11-23-16/h2-6,9,11,14H,7-8,10H2,1H3
InChIKeyVUIKCIYSUURSRV-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 133302758) is 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(c1ncnc2sc(-c3ccccc3)cc12)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is VUIKCIYSUURSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c1-25(14-7-8-26(18(14)27)10-19(20,21)22)16-13-9-15(12-5-3-2-4-6-12)28-17(13)24-11-23-16/h2-6,9,11,14H,7-8,10H2,1H3.
What are the key properties of 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 406.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 133302758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).