4-[2-[(1R)-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 134353337

IUPAC4-[2-[(1R)-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-/m1/s1
InChIKeyXNLFOGWQUFHWMA-QGZVFWFLSA-N
MW439.55 g/mol
LogP3.55
Rot. Bonds5

About 4-[2-[(1R)-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-[(1R)-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 134353337) has the molecular formula C21H28F3N5S and a molecular weight of 439.55 g/mol. Its IUPAC name is 4-[2-[(1R)-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-[(1R)-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 CID134353337
Molecular FormulaC21H28F3N5S
Molecular Weight439.55 g/mol
Exact Mass439.20
IUPAC Name4-[2-[(1R)-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-/m1/s1
InChIKeyXNLFOGWQUFHWMA-QGZVFWFLSA-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-[(1R)-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-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-[(1R)-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 134353337) is 4-[2-[(1R)-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-[(1R)-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-[(1R)-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-[(1R)-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-QGZVFWFLSA-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-/m1/s1.
What are the key properties of 4-[2-[(1R)-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-[(1R)-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-[(1R)-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 134353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).