2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine

C20H21F3N4OS — CID 133279214

IUPAC2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCOCc1nc(NC2CCN(CC(F)(F)F)C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H21F3N4OS/c1-28-10-16-25-18(24-14-7-8-27(9-14)12-20(21,22)23)17-15(11-29-19(17)26-16)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,24,25,26)
InChIKeyPPCOWWISYDIABA-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.55
Rot. Bonds6

About 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine

2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133279214) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID133279214
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCOCc1nc(NC2CCN(CC(F)(F)F)C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H21F3N4OS/c1-28-10-16-25-18(24-14-7-8-27(9-14)12-20(21,22)23)17-15(11-29-19(17)26-16)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,24,25,26)
InChIKeyPPCOWWISYDIABA-UHFFFAOYSA-N
XLogP4.55
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine (CID 133279214) is 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine is COCc1nc(NC2CCN(CC(F)(F)F)C2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PPCOWWISYDIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c1-28-10-16-25-18(24-14-7-8-27(9-14)12-20(21,22)23)17-15(11-29-19(17)26-16)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,24,25,26).
What are the key properties of 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 422.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-5-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133279214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).