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

C18H23F3N4S — CID 129286046

IUPAC4-[2-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C18H23F3N4S/c1-12(2)7-24-8-17(9-24)3-4-25(10-17)15-14-5-13(6-18(19,20)21)26-16(14)23-11-22-15/h5,11-12H,3-4,6-10H2,1-2H3
InChIKeyNBAHDCPBDSLFIL-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.96
Rot. Bonds4

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

4-[2-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 129286046) has the molecular formula C18H23F3N4S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-[2-(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-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID129286046
Molecular FormulaC18H23F3N4S
Molecular Weight384.47 g/mol
Exact Mass384.16
IUPAC Name4-[2-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C18H23F3N4S/c1-12(2)7-24-8-17(9-24)3-4-25(10-17)15-14-5-13(6-18(19,20)21)26-16(14)23-11-22-15/h5,11-12H,3-4,6-10H2,1-2H3
InChIKeyNBAHDCPBDSLFIL-UHFFFAOYSA-N
XLogP3.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(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-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 129286046) is 4-[2-(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-(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-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(C)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of 4-[2-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is NBAHDCPBDSLFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4S/c1-12(2)7-24-8-17(9-24)3-4-25(10-17)15-14-5-13(6-18(19,20)21)26-16(14)23-11-22-15/h5,11-12H,3-4,6-10H2,1-2H3.
What are the key properties of 4-[2-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-(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 384.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(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 129286046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).