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

C21H23ClN4OS — CID 22585759

IUPAC4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)sc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C21H23ClN4OS/c1-14-17-19(26-10-4-2-3-5-11-26)24-13-25-21(17)28-18(14)20(27)23-12-15-6-8-16(22)9-7-15/h6-9,13H,2-5,10-12H2,1H3,(H,23,27)
InChIKeyDQWXMRNBALDDJT-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.96
Rot. Bonds4

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

4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22585759) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID22585759
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)sc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C21H23ClN4OS/c1-14-17-19(26-10-4-2-3-5-11-26)24-13-25-21(17)28-18(14)20(27)23-12-15-6-8-16(22)9-7-15/h6-9,13H,2-5,10-12H2,1H3,(H,23,27)
InChIKeyDQWXMRNBALDDJT-UHFFFAOYSA-N
XLogP4.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
5-methyl-N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344683
N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363776
4-(4-ethylpiperazin-1-yl)-5-methyl-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344784
4-(azepan-1-yl)-N-[(2,5-dimethylphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585781
4-(azocan-1-yl)-5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26338976
5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 22585754
N-[(4-ethylphenyl)methyl]-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847326
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42379109
N-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567884
N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847287

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 22585759) is 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2ncnc(N3CCCCCC3)c12.
What is the InChIKey of 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DQWXMRNBALDDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-14-17-19(26-10-4-2-3-5-11-26)24-13-25-21(17)28-18(14)20(27)23-12-15-6-8-16(22)9-7-15/h6-9,13H,2-5,10-12H2,1H3,(H,23,27).
What are the key properties of 4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 4.96, 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-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22585759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).