4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H22F3N5S — CID 134353358

IUPAC4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(c1cccnc1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H22F3N5S/c1-14(15-3-2-5-25-9-15)29-11-20(12-29)4-6-28(10-20)18-17-7-16(8-21(22,23)24)30-19(17)27-13-26-18/h2-3,5,7,9,13-14H,4,6,8,10-12H2,1H3
InChIKeyFVZXGMNGZDWQLM-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.46
Rot. Bonds4

About 4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353358) has the molecular formula C21H22F3N5S and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134353358
Molecular FormulaC21H22F3N5S
Molecular Weight433.50 g/mol
Exact Mass433.15
IUPAC Name4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(c1cccnc1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C21H22F3N5S/c1-14(15-3-2-5-25-9-15)29-11-20(12-29)4-6-28(10-20)18-17-7-16(8-21(22,23)24)30-19(17)27-13-26-18/h2-3,5,7,9,13-14H,4,6,8,10-12H2,1H3
InChIKeyFVZXGMNGZDWQLM-UHFFFAOYSA-N
XLogP4.46
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-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-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 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) is 4-[2-(1-pyridin-3-ylethyl)-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-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(c1cccnc1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of 4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is FVZXGMNGZDWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5S/c1-14(15-3-2-5-25-9-15)29-11-20(12-29)4-6-28(10-20)18-17-7-16(8-21(22,23)24)30-19(17)27-13-26-18/h2-3,5,7,9,13-14H,4,6,8,10-12H2,1H3.
What are the key properties of 4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 433.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-pyridin-3-ylethyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).