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

C22H23F3N4OS — CID 4120238

IUPAC2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C22H23F3N4OS/c1-12-7-4-5-10-29(12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-9-6-8-15(11-16)22(23,24)25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,28,30)
InChIKeyKFZZMQVRKSUBJK-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.96
Rot. Bonds3

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

2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4120238) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4120238
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C22H23F3N4OS/c1-12-7-4-5-10-29(12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-9-6-8-15(11-16)22(23,24)25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,28,30)
InChIKeyKFZZMQVRKSUBJK-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 4120238) is 2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1.
What is the InChIKey of 2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KFZZMQVRKSUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-12-7-4-5-10-29(12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-9-6-8-15(11-16)22(23,24)25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,28,30).
What are the key properties of 2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 5.96, 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-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4120238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).