4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride

C15H18ClF3N4S — CID 134230063

IUPAC4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride
SMILESCl.FC(F)(F)Cc1cc2ncnc(N3CCC4(CCNC4)C3)c2s1
InChIInChI=1S/C15H17F3N4S.ClH/c16-15(17,18)6-10-5-11-12(23-10)13(21-9-20-11)22-4-2-14(8-22)1-3-19-7-14;/h5,9,19H,1-4,6-8H2;1H
InChIKeyXLIBPWFAHSEICL-UHFFFAOYSA-N
MW378.85 g/mol
LogP3.41
Rot. Bonds2

About 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride

4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride (PubChem CID 134230063) has the molecular formula C15H18ClF3N4S and a molecular weight of 378.85 g/mol. Its IUPAC name is 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride
PubChem CID134230063
Molecular FormulaC15H18ClF3N4S
Molecular Weight378.85 g/mol
Exact Mass378.09
IUPAC Name4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride
SMILESCl.FC(F)(F)Cc1cc2ncnc(N3CCC4(CCNC4)C3)c2s1
InChIInChI=1S/C15H17F3N4S.ClH/c16-15(17,18)6-10-5-11-12(23-10)13(21-9-20-11)22-4-2-14(8-22)1-3-19-7-14;/h5,9,19H,1-4,6-8H2;1H
InChIKeyXLIBPWFAHSEICL-UHFFFAOYSA-N
XLogP3.41
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride (CID 134230063) is 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride is Cl.FC(F)(F)Cc1cc2ncnc(N3CCC4(CCNC4)C3)c2s1.
What is the InChIKey of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride?
The InChIKey is XLIBPWFAHSEICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4S.ClH/c16-15(17,18)6-10-5-11-12(23-10)13(21-9-20-11)22-4-2-14(8-22)1-3-19-7-14;/h5,9,19H,1-4,6-8H2;1H.
What are the key properties of 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride?
4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride has a molecular weight of 378.85 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-diazaspiro[4.4]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 134230063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).