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

C21H23FN4OS — CID 4131301

IUPACN-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIInChI=1S/C21H23FN4OS/c1-12-8-10-26(11-9-12)19-17-13(2)18(28-21(17)24-14(3)23-19)20(27)25-16-6-4-15(22)5-7-16/h4-7,12H,8-11H2,1-3H3,(H,25,27)
InChIKeyHDADCYAPBORFEQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.94
Rot. Bonds3

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

N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4131301) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4131301
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC NameN-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIInChI=1S/C21H23FN4OS/c1-12-8-10-26(11-9-12)19-17-13(2)18(28-21(17)24-14(3)23-19)20(27)25-16-6-4-15(22)5-7-16/h4-7,12H,8-11H2,1-3H3,(H,25,27)
InChIKeyHDADCYAPBORFEQ-UHFFFAOYSA-N
XLogP4.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4131301) is N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1.
What is the InChIKey of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HDADCYAPBORFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-12-8-10-26(11-9-12)19-17-13(2)18(28-21(17)24-14(3)23-19)20(27)25-16-6-4-15(22)5-7-16/h4-7,12H,8-11H2,1-3H3,(H,25,27).
What are the key properties of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4131301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).