4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C20H22F3N5S — CID 165051100

IUPAC4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1
InChIInChI=1S/C20H22F3N5S/c1-27-10-14(9-26-27)4-13-6-19(7-13)2-3-28(11-19)17-16-5-15(8-20(21,22)23)29-18(16)25-12-24-17/h5,9-10,12-13H,2-4,6-8,11H2,1H3
InChIKeyPRBYSPAIDIHIET-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.38
Rot. Bonds4

About 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 165051100) has the molecular formula C20H22F3N5S and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID165051100
Molecular FormulaC20H22F3N5S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1
InChIInChI=1S/C20H22F3N5S/c1-27-10-14(9-26-27)4-13-6-19(7-13)2-3-28(11-19)17-16-5-15(8-20(21,22)23)29-18(16)25-12-24-17/h5,9-10,12-13H,2-4,6-8,11H2,1H3
InChIKeyPRBYSPAIDIHIET-UHFFFAOYSA-N
XLogP4.38
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-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-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 165051100) is 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cn1cc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1.
What is the InChIKey of 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is PRBYSPAIDIHIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5S/c1-27-10-14(9-26-27)4-13-6-19(7-13)2-3-28(11-19)17-16-5-15(8-20(21,22)23)29-18(16)25-12-24-17/h5,9-10,12-13H,2-4,6-8,11H2,1H3.
What are the key properties of 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 421.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 165051100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).