4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H27F3N4OS — CID 134353369

IUPAC4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CC[C@]4(CCN(CC5CCOCC5)C4)C3)ncnc2s1
InChIInChI=1S/C21H27F3N4OS/c22-21(23,24)10-16-9-17-18(25-14-26-19(17)30-16)28-6-4-20(13-28)3-5-27(12-20)11-15-1-7-29-8-2-15/h9,14-15H,1-8,10-13H2/t20-/m0/s1
InChIKeyRBHFDBJOELLSBD-FQEVSTJZSA-N
MW440.54 g/mol
LogP4.12
Rot. Bonds4

About 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353369) has the molecular formula C21H27F3N4OS and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134353369
Molecular FormulaC21H27F3N4OS
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC Name4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CC[C@]4(CCN(CC5CCOCC5)C4)C3)ncnc2s1
InChIInChI=1S/C21H27F3N4OS/c22-21(23,24)10-16-9-17-18(25-14-26-19(17)30-16)28-6-4-20(13-28)3-5-27(12-20)11-15-1-7-29-8-2-15/h9,14-15H,1-8,10-13H2/t20-/m0/s1
InChIKeyRBHFDBJOELLSBD-FQEVSTJZSA-N
XLogP4.12
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 72201086
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(Pentafluoroethyl)thieno[2,3-D]pyrimidine
CID 90453135
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(2-Fluoroethyl)thieno[2,3-D]pyrimidine
CID 91864570
6-(2,2-Difluoroethyl)-4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]thieno[2,3-D]pyrimidine
CID 122189305
4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidine
CID 86298082
4-(2-Benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286056
CID 134229965
CID 134229965
4-[4-[[2-[6-(2,2-Difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
CID 134230022
2-Methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile
CID 134241416
4-(2-Benzyl-2,7-diazaspiro[4.5]decan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134353059
CID 142280352
CID 142280352
4-[4-(5,5-Dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 78225239

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134353369) is 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CC[C@]4(CCN(CC5CCOCC5)C4)C3)ncnc2s1.
What is the InChIKey of 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is RBHFDBJOELLSBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27F3N4OS/c22-21(23,24)10-16-9-17-18(25-14-26-19(17)30-16)28-6-4-20(13-28)3-5-27(12-20)11-15-1-7-29-8-2-15/h9,14-15H,1-8,10-13H2/t20-/m0/s1.
What are the key properties of 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 440.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).