tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C19H25F3N4O2S — CID 90405262

IUPACtert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C19H25F3N4O2S/c1-18(2,3)28-17(27)26-6-4-12(5-7-26)10-23-15-14-8-13(9-19(20,21)22)29-16(14)25-11-24-15/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,24,25)
InChIKeyVCSMHTHKBSWXSJ-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 90405262) has the molecular formula C19H25F3N4O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID90405262
Molecular FormulaC19H25F3N4O2S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC Nametert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C19H25F3N4O2S/c1-18(2,3)28-17(27)26-6-4-12(5-7-26)10-23-15-14-8-13(9-19(20,21)22)29-16(14)25-11-24-15/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,24,25)
InChIKeyVCSMHTHKBSWXSJ-UHFFFAOYSA-N
XLogP4.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 90405262) is tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ncnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VCSMHTHKBSWXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2S/c1-18(2,3)28-17(27)26-6-4-12(5-7-26)10-23-15-14-8-13(9-19(20,21)22)29-16(14)25-11-24-15/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90405262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).