5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

C13H14N4O3S — CID 64694890

IUPAC5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(N3CCN(C)C(=O)C3)c12
InChIInChI=1S/C13H14N4O3S/c1-7-9-11(17-4-3-16(2)8(18)5-17)14-6-15-12(9)21-10(7)13(19)20/h6H,3-5H2,1-2H3,(H,19,20)
InChIKeyPPKXAXMGZYWKPW-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.98
Rot. Bonds2

About 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 64694890) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID64694890
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(N3CCN(C)C(=O)C3)c12
InChIInChI=1S/C13H14N4O3S/c1-7-9-11(17-4-3-16(2)8(18)5-17)14-6-15-12(9)21-10(7)13(19)20/h6H,3-5H2,1-2H3,(H,19,20)
InChIKeyPPKXAXMGZYWKPW-UHFFFAOYSA-N
XLogP0.98
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854743
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221
methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28848426
[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46344660
(4-ethylpiperazin-1-yl)-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344644
N-benzyl-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344618
[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 5236670
5-methyl-N-(4-methylcyclohexyl)-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344703
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 64694890) is 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(N3CCN(C)C(=O)C3)c12.
What is the InChIKey of 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PPKXAXMGZYWKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-9-11(17-4-3-16(2)8(18)5-17)14-6-15-12(9)21-10(7)13(19)20/h6H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 64694890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).