4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C22H29F3N4OS — CID 129286041

IUPAC4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CCN(CC5CCOCC5)CC4)C3)ncnc2s1
InChIInChI=1S/C22H29F3N4OS/c23-22(24,25)12-17-11-18-19(26-15-27-20(18)31-17)29-8-5-21(14-29)3-6-28(7-4-21)13-16-1-9-30-10-2-16/h11,15-16H,1-10,12-14H2
InChIKeyZTLKETMWVIYEGX-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.51
Rot. Bonds4

About 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 129286041) has the molecular formula C22H29F3N4OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID129286041
Molecular FormulaC22H29F3N4OS
Molecular Weight454.56 g/mol
Exact Mass454.20
IUPAC Name4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CCN(CC5CCOCC5)CC4)C3)ncnc2s1
InChIInChI=1S/C22H29F3N4OS/c23-22(24,25)12-17-11-18-19(26-15-27-20(18)31-17)29-8-5-21(14-29)3-6-28(7-4-21)13-16-1-9-30-10-2-16/h11,15-16H,1-10,12-14H2
InChIKeyZTLKETMWVIYEGX-UHFFFAOYSA-N
XLogP4.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-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-propan-2-ylthieno[2,3-d]pyrimidine
CID 51001299
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
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
4-(2-Benzyl-2,7-diazaspiro[4.5]decan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134353059
5-[4-Morpholin-4-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 56833542
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
4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidine
CID 145977893

Frequently Asked Questions

What is the IUPAC name of 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 129286041) is 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CCC4(CCN(CC5CCOCC5)CC4)C3)ncnc2s1.
What is the InChIKey of 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is ZTLKETMWVIYEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4OS/c23-22(24,25)12-17-11-18-19(26-15-27-20(18)31-17)29-8-5-21(14-29)3-6-28(7-4-21)13-16-1-9-30-10-2-16/h11,15-16H,1-10,12-14H2.
What are the key properties of 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 454.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 129286041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).