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

C41H56F6N8S2 — CID 165036736

IUPAC4-[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
SMILESCC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2.CCC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2
InChIInChI=1S/C21H29F3N4S.C20H27F3N4S/c1-3-15(2)12-27-7-4-20(5-8-27)6-9-28(13-20)18-17-10-16(11-21(22,23)24)29-19(17)26-14-25-18;1-14(2)11-26-6-3-19(4-7-26)5-8-27(12-19)17-16-9-15(10-20(21,22)23)28-18(16)25-13-24-17/h10,14-15H,3-9,11-13H2,1-2H3;9,13-14H,3-8,10-12H2,1-2H3
InChIKeyNMHNBQCWONJBJS-UHFFFAOYSA-N
MW839.08 g/mol
LogP9.88
Rot. Bonds9

About 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

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 (PubChem CID 165036736) has the molecular formula C41H56F6N8S2 and a molecular weight of 839.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID165036736
Molecular FormulaC41H56F6N8S2
Molecular Weight839.08 g/mol
Exact Mass838.40
IUPAC Name4-[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
SMILESCC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2.CCC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2
InChIInChI=1S/C21H29F3N4S.C20H27F3N4S/c1-3-15(2)12-27-7-4-20(5-8-27)6-9-28(13-20)18-17-10-16(11-21(22,23)24)29-19(17)26-14-25-18;1-14(2)11-26-6-3-19(4-7-26)5-8-27(12-19)17-16-9-15(10-20(21,22)23)28-18(16)25-13-24-17/h10,14-15H,3-9,11-13H2,1-2H3;9,13-14H,3-8,10-12H2,1-2H3
InChIKeyNMHNBQCWONJBJS-UHFFFAOYSA-N
XLogP9.88
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286022
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-[(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-[5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364816
4-[(3aR,7aR)-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139323163
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
4-[2-[(1S)-1-(1,5-dimethylpyrazol-4-yl)-2-methylpropyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134353096
4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134353358
4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol
CID 134353051
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-[1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]phenyl]methanamine;hydrochloride
CID 134230012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2.CCC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2.
What is the InChIKey of 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?
The InChIKey is NMHNBQCWONJBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4S.C20H27F3N4S/c1-3-15(2)12-27-7-4-20(5-8-27)6-9-28(13-20)18-17-10-16(11-21(22,23)24)29-19(17)26-14-25-18;1-14(2)11-26-6-3-19(4-7-26)5-8-27(12-19)17-16-9-15(10-20(21,22)23)28-18(16)25-13-24-17/h10,14-15H,3-9,11-13H2,1-2H3;9,13-14H,3-8,10-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 839.08 g/mol, XLogP of 9.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165036736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).