2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H21F3N4OS — CID 4557525

IUPAC2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C21H21F3N4OS/c1-12-16-18(28-9-4-3-5-10-28)25-13(2)26-20(16)30-17(12)19(29)27-15-8-6-7-14(11-15)21(22,23)24/h6-8,11H,3-5,9-10H2,1-2H3,(H,27,29)
InChIKeyXEUJMLDRDOJTFQ-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.57
Rot. Bonds3

About 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4557525) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4557525
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C21H21F3N4OS/c1-12-16-18(28-9-4-3-5-10-28)25-13(2)26-20(16)30-17(12)19(29)27-15-8-6-7-14(11-15)21(22,23)24/h6-8,11H,3-5,9-10H2,1-2H3,(H,27,29)
InChIKeyXEUJMLDRDOJTFQ-UHFFFAOYSA-N
XLogP5.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 4557525) is 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1.
What is the InChIKey of 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XEUJMLDRDOJTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-12-16-18(28-9-4-3-5-10-28)25-13(2)26-20(16)30-17(12)19(29)27-15-8-6-7-14(11-15)21(22,23)24/h6-8,11H,3-5,9-10H2,1-2H3,(H,27,29).
What are the key properties of 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4557525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).