4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H28F3N5S — CID 139315241

IUPAC4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)[C@@H](C1CNC1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H28F3N5S/c1-13(2)17(14-7-25-8-14)29-10-20(11-29)3-4-28(9-20)18-16-5-15(6-21(22,23)24)30-19(16)27-12-26-18/h5,12-14,17,25H,3-4,6-11H2,1-2H3/t17-/m0/s1
InChIKeyXNLFOGWQUFHWMA-KRWDZBQOSA-N
MW439.55 g/mol
LogP3.55
Rot. Bonds5

About 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 139315241) has the molecular formula C21H28F3N5S and a molecular weight of 439.55 g/mol. Its IUPAC name is 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID139315241
Molecular FormulaC21H28F3N5S
Molecular Weight439.55 g/mol
Exact Mass439.20
IUPAC Name4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)[C@@H](C1CNC1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H28F3N5S/c1-13(2)17(14-7-25-8-14)29-10-20(11-29)3-4-28(9-20)18-16-5-15(6-21(22,23)24)30-19(16)27-12-26-18/h5,12-14,17,25H,3-4,6-11H2,1-2H3/t17-/m0/s1
InChIKeyXNLFOGWQUFHWMA-KRWDZBQOSA-N
XLogP3.55
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

CID 72201086
CID 72201086
CID 90453135
CID 90453135
CID 91864570
CID 91864570
CID 122189305
CID 122189305
CID 2973574
CID 2973574
CID 86296300
CID 86296300
CID 86298082
CID 86298082
CID 90453198
CID 90453198
CID 129286056
CID 129286056
CID 134353059
CID 134353059
CID 134353109
CID 134353109
CID 134353337
CID 134353337

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 139315241) is 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(C)[C@@H](C1CNC1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is XNLFOGWQUFHWMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28F3N5S/c1-13(2)17(14-7-25-8-14)29-10-20(11-29)3-4-28(9-20)18-16-5-15(6-21(22,23)24)30-19(16)27-12-26-18/h5,12-14,17,25H,3-4,6-11H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 439.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-(azetidin-3-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 139315241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).