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

C22H25FN4OS — CID 4137223

IUPACN-(3-fluoro-4-methylphenyl)-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(C)c(F)c3)sc2n1
InChIInChI=1S/C22H25FN4OS/c1-12-7-9-27(10-8-12)20-18-14(3)19(29-22(18)25-15(4)24-20)21(28)26-16-6-5-13(2)17(23)11-16/h5-6,11-12H,7-10H2,1-4H3,(H,26,28)
InChIKeyLSRCNJCFUYNBMB-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.24
Rot. Bonds3

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

N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4137223) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4137223
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-(3-fluoro-4-methylphenyl)-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(C)c(F)c3)sc2n1
InChIInChI=1S/C22H25FN4OS/c1-12-7-9-27(10-8-12)20-18-14(3)19(29-22(18)25-15(4)24-20)21(28)26-16-6-5-13(2)17(23)11-16/h5-6,11-12H,7-10H2,1-4H3,(H,26,28)
InChIKeyLSRCNJCFUYNBMB-UHFFFAOYSA-N
XLogP5.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4137223) is N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-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(C)c(F)c3)sc2n1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LSRCNJCFUYNBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-12-7-9-27(10-8-12)20-18-14(3)19(29-22(18)25-15(4)24-20)21(28)26-16-6-5-13(2)17(23)11-16/h5-6,11-12H,7-10H2,1-4H3,(H,26,28).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4137223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).