4-[2-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H26F3N5S2 — CID 129286015

IUPAC4-[2-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)C2)S1
InChIInChI=1S/C21H26F3N5S2/c1-19(2)11-25-18(31-19)29-8-5-20(12-29)3-6-28(7-4-20)16-15-9-14(10-21(22,23)24)30-17(15)27-13-26-16/h9,13H,3-8,10-12H2,1-2H3
InChIKeyPBYAJKPGBDCAMO-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.97
Rot. Bonds2

About 4-[2-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 129286015) has the molecular formula C21H26F3N5S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 4-[2-(5,5-dimethyl-4H-1,3-thiazol-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-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID129286015
Molecular FormulaC21H26F3N5S2
Molecular Weight469.60 g/mol
Exact Mass469.16
IUPAC Name4-[2-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)C2)S1
InChIInChI=1S/C21H26F3N5S2/c1-19(2)11-25-18(31-19)29-8-5-20(12-29)3-6-28(7-4-20)16-15-9-14(10-21(22,23)24)30-17(15)27-13-26-16/h9,13H,3-8,10-12H2,1-2H3
InChIKeyPBYAJKPGBDCAMO-UHFFFAOYSA-N
XLogP4.97
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(5,5-dimethyl-4H-1,3-thiazol-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-(5,5-dimethyl-4H-1,3-thiazol-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-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 129286015) is 4-[2-(5,5-dimethyl-4H-1,3-thiazol-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-(5,5-dimethyl-4H-1,3-thiazol-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-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC1(C)CN=C(N2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)C2)S1.
What is the InChIKey of 4-[2-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is PBYAJKPGBDCAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5S2/c1-19(2)11-25-18(31-19)29-8-5-20(12-29)3-6-28(7-4-20)16-15-9-14(10-21(22,23)24)30-17(15)27-13-26-16/h9,13H,3-8,10-12H2,1-2H3.
What are the key properties of 4-[2-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-(5,5-dimethyl-4H-1,3-thiazol-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 469.60 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5-dimethyl-4H-1,3-thiazol-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 129286015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).