cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

C14H17F3N4S — CID 151424092

IUPACcis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C14H17F3N4S/c15-14(16,17)6-10-5-11-12(19-7-20-13(11)22-10)21-9-3-1-2-8(18)4-9/h5,7-9H,1-4,6,18H2,(H,19,20,21)/t8-,9+/m0/s1
InChIKeyPBDQTOUHOHTMBP-DTWKUNHWSA-N
MW330.38 g/mol
LogP3.48
Rot. Bonds3

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

cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 151424092) has the molecular formula C14H17F3N4S and a molecular weight of 330.38 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID151424092
Molecular FormulaC14H17F3N4S
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC Namecis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C14H17F3N4S/c15-14(16,17)6-10-5-11-12(19-7-20-13(11)22-10)21-9-3-1-2-8(18)4-9/h5,7-9H,1-4,6,18H2,(H,19,20,21)/t8-,9+/m0/s1
InChIKeyPBDQTOUHOHTMBP-DTWKUNHWSA-N
XLogP3.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 151424092) is cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.
What is the InChIKey of cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is PBDQTOUHOHTMBP-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H17F3N4S/c15-14(16,17)6-10-5-11-12(19-7-20-13(11)22-10)21-9-3-1-2-8(18)4-9/h5,7-9H,1-4,6,18H2,(H,19,20,21)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 330.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 151424092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).