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

C22H23F3N4OS — CID 4137406

IUPAC2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C22H23F3N4OS/c1-12-8-10-29(11-9-12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-6-4-15(5-7-16)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,28,30)
InChIKeyFMCACPCONJLAHC-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.82
Rot. Bonds3

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

2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4137406) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4137406
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C22H23F3N4OS/c1-12-8-10-29(11-9-12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-6-4-15(5-7-16)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,28,30)
InChIKeyFMCACPCONJLAHC-UHFFFAOYSA-N
XLogP5.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.82
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-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 4137406) is 2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1.
What is the InChIKey of 2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FMCACPCONJLAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-12-8-10-29(11-9-12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-6-4-15(5-7-16)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,28,30).
What are the key properties of 2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 5.82, 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-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4137406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).