4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C42H50F6N8S2 — CID 165095184

IUPAC4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.FC(F)(F)Cc1cc2c(N3CCC4(CCN(Cc5ccccc5)C4)CC3)ncnc2s1
InChIInChI=1S/C23H25F3N4S.C19H25F3N4S/c24-23(25,26)13-18-12-19-20(27-16-28-21(19)31-18)30-10-7-22(8-11-30)6-9-29(15-22)14-17-4-2-1-3-5-17;1-13(2)26-8-5-18(11-26)3-6-25(7-4-18)16-15-9-14(10-19(20,21)22)27-17(15)24-12-23-16/h1-5,12,16H,6-11,13-15H2;9,12-13H,3-8,10-11H2,1-2H3
InChIKeyXJNLZULNRGRXTN-UHFFFAOYSA-N
MW845.04 g/mol
LogP9.79
Rot. Bonds7

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

4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 165095184) has the molecular formula C42H50F6N8S2 and a molecular weight of 845.04 g/mol. Its IUPAC name is 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID165095184
Molecular FormulaC42H50F6N8S2
Molecular Weight845.04 g/mol
Exact Mass844.35
IUPAC Name4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.FC(F)(F)Cc1cc2c(N3CCC4(CCN(Cc5ccccc5)C4)CC3)ncnc2s1
InChIInChI=1S/C23H25F3N4S.C19H25F3N4S/c24-23(25,26)13-18-12-19-20(27-16-28-21(19)31-18)30-10-7-22(8-11-30)6-9-29(15-22)14-17-4-2-1-3-5-17;1-13(2)26-8-5-18(11-26)3-6-25(7-4-18)16-15-9-14(10-19(20,21)22)27-17(15)24-12-23-16/h1-5,12,16H,6-11,13-15H2;9,12-13H,3-8,10-11H2,1-2H3
InChIKeyXJNLZULNRGRXTN-UHFFFAOYSA-N
XLogP9.79
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.04
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-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-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 165095184) is 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(C)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.FC(F)(F)Cc1cc2c(N3CCC4(CCN(Cc5ccccc5)C4)CC3)ncnc2s1.
What is the InChIKey of 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is XJNLZULNRGRXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4S.C19H25F3N4S/c24-23(25,26)13-18-12-19-20(27-16-28-21(19)31-18)30-10-7-22(8-11-30)6-9-29(15-22)14-17-4-2-1-3-5-17;1-13(2)26-8-5-18(11-26)3-6-25(7-4-18)16-15-9-14(10-19(20,21)22)27-17(15)24-12-23-16/h1-5,12,16H,6-11,13-15H2;9,12-13H,3-8,10-11H2,1-2H3.
What are the key properties of 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 845.04 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 165095184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).