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

C19H25F3N4O2S — CID 146669569

IUPACtert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C19H25F3N4O2S/c1-18(2,3)28-17(27)26-12-6-4-5-11(7-12)25-15-14-8-13(9-19(20,21)22)29-16(14)24-10-23-15/h8,10-12H,4-7,9H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyMKKAKAPXEZHWRE-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.04
Rot. Bonds4

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

tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 146669569) has the molecular formula C19H25F3N4O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID146669569
Molecular FormulaC19H25F3N4O2S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC Nametert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C19H25F3N4O2S/c1-18(2,3)28-17(27)26-12-6-4-5-11(7-12)25-15-14-8-13(9-19(20,21)22)29-16(14)24-10-23-15/h8,10-12H,4-7,9H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyMKKAKAPXEZHWRE-UHFFFAOYSA-N
XLogP5.04
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 146669569) is tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(Nc2ncnc3sc(CC(F)(F)F)cc23)C1.
What is the InChIKey of tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is MKKAKAPXEZHWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2S/c1-18(2,3)28-17(27)26-12-6-4-5-11(7-12)25-15-14-8-13(9-19(20,21)22)29-16(14)24-10-23-15/h8,10-12H,4-7,9H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 430.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146669569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).