6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride

C47H46Cl4F9N9O3S3 — CID 164981320

IUPAC6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride
SMILESCNc1nc(N2CCC3(CC(=O)C3)C2)c2cc(CC(F)(F)F)sc2n1.Cl.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.O=C1CC2(CCCC2)C1.O=C1CC2(CCN(c3nc(Cl)nc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C16H17F3N4OS.C15H13ClF3N3OS.C8H3Cl2F3N2S.C8H12O.ClH/c1-20-14-21-12(23-3-2-15(8-23)5-9(24)6-15)11-4-10(7-16(17,18)19)25-13(11)22-14;16-13-20-11(22-2-1-14(7-22)4-8(23)5-14)10-3-9(6-15(17,18)19)24-12(10)21-13;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;9-7-5-8(6-7)3-1-2-4-8;/h4H,2-3,5-8H2,1H3,(H,20,21,22);3H,1-2,4-7H2;1H,2H2;1-6H2;1H
InChIKeyJXCXQMVDDMIWJX-UHFFFAOYSA-N
MW1193.94 g/mol
LogP13.84
Rot. Bonds6

About 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride

6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride (PubChem CID 164981320) has the molecular formula C47H46Cl4F9N9O3S3 and a molecular weight of 1193.94 g/mol. Its IUPAC name is 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride.

Molecular Properties

Compound Name6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride
PubChem CID164981320
Molecular FormulaC47H46Cl4F9N9O3S3
Molecular Weight1193.94 g/mol
Exact Mass1191.15
IUPAC Name6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride
SMILESCNc1nc(N2CCC3(CC(=O)C3)C2)c2cc(CC(F)(F)F)sc2n1.Cl.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.O=C1CC2(CCCC2)C1.O=C1CC2(CCN(c3nc(Cl)nc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C16H17F3N4OS.C15H13ClF3N3OS.C8H3Cl2F3N2S.C8H12O.ClH/c1-20-14-21-12(23-3-2-15(8-23)5-9(24)6-15)11-4-10(7-16(17,18)19)25-13(11)22-14;16-13-20-11(22-2-1-14(7-22)4-8(23)5-14)10-3-9(6-15(17,18)19)24-12(10)21-13;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;9-7-5-8(6-7)3-1-2-4-8;/h4H,2-3,5-8H2,1H3,(H,20,21,22);3H,1-2,4-7H2;1H,2H2;1-6H2;1H
InChIKeyJXCXQMVDDMIWJX-UHFFFAOYSA-N
XLogP13.84
TPSA147.06 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.94
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride?
The IUPAC name of 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride (CID 164981320) is 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride.
What is the SMILES notation for 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride?
The canonical SMILES for 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride is CNc1nc(N2CCC3(CC(=O)C3)C2)c2cc(CC(F)(F)F)sc2n1.Cl.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.O=C1CC2(CCCC2)C1.O=C1CC2(CCN(c3nc(Cl)nc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride?
The InChIKey is JXCXQMVDDMIWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS.C15H13ClF3N3OS.C8H3Cl2F3N2S.C8H12O.ClH/c1-20-14-21-12(23-3-2-15(8-23)5-9(24)6-15)11-4-10(7-16(17,18)19)25-13(11)22-14;16-13-20-11(22-2-1-14(7-22)4-8(23)5-14)10-3-9(6-15(17,18)19)24-12(10)21-13;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;9-7-5-8(6-7)3-1-2-4-8;/h4H,2-3,5-8H2,1H3,(H,20,21,22);3H,1-2,4-7H2;1H,2H2;1-6H2;1H.
What are the key properties of 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride?
6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride has a molecular weight of 1193.94 g/mol, XLogP of 13.84, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;6-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-one;spiro[3.4]octan-2-one;hydrochloride is sourced from PubChem (CID 164981320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).