4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

C23H26F3N7OS — CID 164585089

IUPAC4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCOC1CCCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C23H26F3N7OS/c1-13(2)33-10-7-15(30-33)18-17(23(24,25)26)16-20(32-9-5-6-14(12-32)34-4)28-19(29-22(16)35-18)21-27-8-11-31(21)3/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3
InChIKeyCPLWDYKXPSOMJW-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.17
Rot. Bonds5

About 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (PubChem CID 164585089) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
PubChem CID164585089
Molecular FormulaC23H26F3N7OS
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCOC1CCCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C23H26F3N7OS/c1-13(2)33-10-7-15(30-33)18-17(23(24,25)26)16-20(32-9-5-6-14(12-32)34-4)28-19(29-22(16)35-18)21-27-8-11-31(21)3/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3
InChIKeyCPLWDYKXPSOMJW-UHFFFAOYSA-N
XLogP5.17
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (CID 164585089) is 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is COC1CCCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1.
What is the InChIKey of 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The InChIKey is CPLWDYKXPSOMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-13(2)33-10-7-15(30-33)18-17(23(24,25)26)16-20(32-9-5-6-14(12-32)34-4)28-19(29-22(16)35-18)21-27-8-11-31(21)3/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3.
What are the key properties of 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine has a molecular weight of 505.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypiperidin-1-yl)-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 164585089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).