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

C22H26N4OS — CID 50847391

IUPAC4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(C)sc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C22H26N4OS/c1-3-16-10-6-7-11-17(16)25-21(27)18-15(2)28-22-19(18)20(23-14-24-22)26-12-8-4-5-9-13-26/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,25,27)
InChIKeyYZIFIDIQIAVVQY-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.19
Rot. Bonds4

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

4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 50847391) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID50847391
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(C)sc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C22H26N4OS/c1-3-16-10-6-7-11-17(16)25-21(27)18-15(2)28-22-19(18)20(23-14-24-22)26-12-8-4-5-9-13-26/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,25,27)
InChIKeyYZIFIDIQIAVVQY-UHFFFAOYSA-N
XLogP5.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847287
4-(azepan-1-yl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847291
4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847348
N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847384
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-[(4-ethylphenyl)methyl]-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847326
N-(3-bromophenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847314
6-methyl-N-(2-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 92901168
6-methyl-4-piperidin-1-yl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 50847370
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18274285
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide (CID 50847391) is 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide is CCc1ccccc1NC(=O)c1c(C)sc2ncnc(N3CCCCCC3)c12.
What is the InChIKey of 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YZIFIDIQIAVVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-3-16-10-6-7-11-17(16)25-21(27)18-15(2)28-22-19(18)20(23-14-24-22)26-12-8-4-5-9-13-26/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,25,27).
What are the key properties of 4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide?
4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 5.19, 4 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-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 50847391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).