4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C23H29F3N6S — CID 134353156

IUPAC4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC[C@@H](C)[C@@H](c1cnn(C)c1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C23H29F3N6S/c1-4-15(2)19(16-9-29-30(3)10-16)32-12-22(13-32)5-6-31(11-22)20-18-7-17(8-23(24,25)26)33-21(18)28-14-27-20/h7,9-10,14-15,19H,4-6,8,11-13H2,1-3H3/t15-,19+/m1/s1
InChIKeyUTFKBVQSDIMOEZ-BEFAXECRSA-N
MW478.59 g/mol
LogP4.83
Rot. Bonds6

About 4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353156) has the molecular formula C23H29F3N6S and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134353156
Molecular FormulaC23H29F3N6S
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC[C@@H](C)[C@@H](c1cnn(C)c1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C23H29F3N6S/c1-4-15(2)19(16-9-29-30(3)10-16)32-12-22(13-32)5-6-31(11-22)20-18-7-17(8-23(24,25)26)33-21(18)28-14-27-20/h7,9-10,14-15,19H,4-6,8,11-13H2,1-3H3/t15-,19+/m1/s1
InChIKeyUTFKBVQSDIMOEZ-BEFAXECRSA-N
XLogP4.83
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-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-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-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,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134353156) is 4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-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,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-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,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC[C@@H](C)[C@@H](c1cnn(C)c1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of 4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is UTFKBVQSDIMOEZ-BEFAXECRSA-N. The full InChI is InChI=1S/C23H29F3N6S/c1-4-15(2)19(16-9-29-30(3)10-16)32-12-22(13-32)5-6-31(11-22)20-18-7-17(8-23(24,25)26)33-21(18)28-14-27-20/h7,9-10,14-15,19H,4-6,8,11-13H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of 4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 478.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2R)-2-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).