tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate

C18H24F3N5O2S — CID 123195503

IUPACtert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CNCCC1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C18H24F3N5O2S/c1-17(2,3)28-16(27)26-13-8-22-5-4-12(13)25-14-11-6-10(7-18(19,20)21)29-15(11)24-9-23-14/h6,9,12-13,22H,4-5,7-8H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyXGXJRTQZLLLHPP-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate

tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate (PubChem CID 123195503) has the molecular formula C18H24F3N5O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
PubChem CID123195503
Molecular FormulaC18H24F3N5O2S
Molecular Weight431.48 g/mol
Exact Mass431.16
IUPAC Nametert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CNCCC1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C18H24F3N5O2S/c1-17(2,3)28-16(27)26-13-8-22-5-4-12(13)25-14-11-6-10(7-18(19,20)21)29-15(11)24-9-23-14/h6,9,12-13,22H,4-5,7-8H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyXGXJRTQZLLLHPP-UHFFFAOYSA-N
XLogP3.46
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 72201086
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(Pentafluoroethyl)thieno[2,3-D]pyrimidine
CID 90453135
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(2-Fluoroethyl)thieno[2,3-D]pyrimidine
CID 91864570
6-(2,2-Difluoroethyl)-4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]thieno[2,3-D]pyrimidine
CID 122189305
N-cyclohexyl-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2973574
3-(3-(6-Ethyl-4-(4-(3,3,3-trifluoropropanoyl)piperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 11950328
N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 86296300
4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidine
CID 86298082
N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 90453198
3-(3-(6-Ethyl-4-(4-isobutyrylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 45487800
3-(3-(6-Ethyl-4-(4-propionylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 45487843
3-(3-(4-(4-Acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 45487844

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate (CID 123195503) is tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CNCCC1Nc1ncnc2sc(CC(F)(F)F)cc12.
What is the InChIKey of tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
The InChIKey is XGXJRTQZLLLHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2S/c1-17(2,3)28-16(27)26-13-8-22-5-4-12(13)25-14-11-6-10(7-18(19,20)21)29-15(11)24-9-23-14/h6,9,12-13,22H,4-5,7-8H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate has a molecular weight of 431.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate is sourced from PubChem (CID 123195503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).