4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C22H25F3N4S — CID 134352992

IUPAC4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1C=C(CN2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)C=CC1
InChIInChI=1S/C22H25F3N4S/c1-15-3-2-4-16(7-15)10-28-11-21(12-28)5-6-29(13-21)19-18-8-17(9-22(23,24)25)30-20(18)27-14-26-19/h2,4,7-8,14-15H,3,5-6,9-13H2,1H3
InChIKeyHBSWMSRZSCJZAM-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.83
Rot. Bonds4

About 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134352992) has the molecular formula C22H25F3N4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134352992
Molecular FormulaC22H25F3N4S
Molecular Weight434.53 g/mol
Exact Mass434.18
IUPAC Name4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1C=C(CN2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)C=CC1
InChIInChI=1S/C22H25F3N4S/c1-15-3-2-4-16(7-15)10-28-11-21(12-28)5-6-29(13-21)19-18-8-17(9-22(23,24)25)30-20(18)27-14-26-19/h2,4,7-8,14-15H,3,5-6,9-13H2,1H3
InChIKeyHBSWMSRZSCJZAM-UHFFFAOYSA-N
XLogP4.83
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[7-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 163809976
4-[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286022
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170
4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide
CID 134352907
4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158243966
4-[(5R)-7-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139315065
4-(2,7-diazaspiro[3.5]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286109
4-[7-[2-(oxan-4-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134594746
4-[8-(2-methylbutyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 165036736
4-[7-[(2-chloro-4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286054
(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134352992) is 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-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-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC1C=C(CN2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)C=CC1.
What is the InChIKey of 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is HBSWMSRZSCJZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4S/c1-15-3-2-4-16(7-15)10-28-11-21(12-28)5-6-29(13-21)19-18-8-17(9-22(23,24)25)30-20(18)27-14-26-19/h2,4,7-8,14-15H,3,5-6,9-13H2,1H3.
What are the key properties of 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 434.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134352992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).