4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C20H25F3N4OS — CID 129286035

IUPAC4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CCN(CC5CCOC5)C4)C3)ncnc2s1
InChIInChI=1S/C20H25F3N4OS/c21-20(22,23)8-15-7-16-17(24-13-25-18(16)29-15)27-5-3-19(12-27)2-4-26(11-19)9-14-1-6-28-10-14/h7,13-14H,1-6,8-12H2
InChIKeyFENFQBFWANCHFO-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.73
Rot. Bonds4

About 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 129286035) has the molecular formula C20H25F3N4OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID129286035
Molecular FormulaC20H25F3N4OS
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCC4(CCN(CC5CCOC5)C4)C3)ncnc2s1
InChIInChI=1S/C20H25F3N4OS/c21-20(22,23)8-15-7-16-17(24-13-25-18(16)29-15)27-5-3-19(12-27)2-4-26(11-19)9-14-1-6-28-10-14/h7,13-14H,1-6,8-12H2
InChIKeyFENFQBFWANCHFO-UHFFFAOYSA-N
XLogP3.73
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 129286035) is 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CCC4(CCN(CC5CCOC5)C4)C3)ncnc2s1.
What is the InChIKey of 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is FENFQBFWANCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4OS/c21-20(22,23)8-15-7-16-17(24-13-25-18(16)29-15)27-5-3-19(12-27)2-4-26(11-19)9-14-1-6-28-10-14/h7,13-14H,1-6,8-12H2.
What are the key properties of 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 426.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(oxolan-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 129286035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).