4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide

C21H23FN4OS — CID 50847348

IUPAC4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1c(C)sc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C21H23FN4OS/c1-13-7-8-15(22)11-16(13)25-20(27)17-14(2)28-21-18(17)19(23-12-24-21)26-9-5-3-4-6-10-26/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,25,27)
InChIKeyYALJXPKMOXXKJI-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.08
Rot. Bonds3

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

4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 50847348) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID50847348
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1c(C)sc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C21H23FN4OS/c1-13-7-8-15(22)11-16(13)25-20(27)17-14(2)28-21-18(17)19(23-12-24-21)26-9-5-3-4-6-10-26/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,25,27)
InChIKeyYALJXPKMOXXKJI-UHFFFAOYSA-N
XLogP5.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847291
N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847384
4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847391
N-(4-bromophenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847339
N-(4-chlorophenyl)-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847461
N-(3-bromophenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847314
6-methyl-4-piperidin-1-yl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 50847370
6-methyl-N-(2-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 92901168
N-[(4-ethylphenyl)methyl]-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847326
N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847287
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847445
6-methyl-4-[(3R)-3-methylpiperidin-1-yl]-N-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 95058386

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide (CID 50847348) is 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(F)cc1NC(=O)c1c(C)sc2ncnc(N3CCCCCC3)c12.
What is the InChIKey of 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YALJXPKMOXXKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-13-7-8-15(22)11-16(13)25-20(27)17-14(2)28-21-18(17)19(23-12-24-21)26-9-5-3-4-6-10-26/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,25,27).
What are the key properties of 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 50847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).