5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

C17H18F3N5OS — CID 146669624

IUPAC5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESNC1CC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC(c2ncco2)C1
InChIInChI=1S/C17H18F3N5OS/c18-17(19,20)7-12-6-13-14(23-8-24-16(13)27-12)25-11-4-9(3-10(21)5-11)15-22-1-2-26-15/h1-2,6,8-11H,3-5,7,21H2,(H,23,24,25)
InChIKeyIBYPJFYHUSVRCK-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.86
Rot. Bonds4

About 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 146669624) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID146669624
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESNC1CC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC(c2ncco2)C1
InChIInChI=1S/C17H18F3N5OS/c18-17(19,20)7-12-6-13-14(23-8-24-16(13)27-12)25-11-4-9(3-10(21)5-11)15-22-1-2-26-15/h1-2,6,8-11H,3-5,7,21H2,(H,23,24,25)
InChIKeyIBYPJFYHUSVRCK-UHFFFAOYSA-N
XLogP3.86
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 146669624) is 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is NC1CC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC(c2ncco2)C1.
What is the InChIKey of 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is IBYPJFYHUSVRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c18-17(19,20)7-12-6-13-14(23-8-24-16(13)27-12)25-11-4-9(3-10(21)5-11)15-22-1-2-26-15/h1-2,6,8-11H,3-5,7,21H2,(H,23,24,25).
What are the key properties of 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 397.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 146669624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).