4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C13H17N3O3S — CID 95221860

IUPAC4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(N[C@@H](CO)C(C)C)c12
InChIInChI=1S/C13H17N3O3S/c1-6(2)8(4-17)16-11-9-7(3)10(13(18)19)20-12(9)15-5-14-11/h5-6,8,17H,4H2,1-3H3,(H,18,19)(H,14,15,16)/t8-/m0/s1
InChIKeyOEMMWEKOERXNAD-QMMMGPOBSA-N
MW295.36 g/mol
LogP2.13
Rot. Bonds5

About 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 95221860) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID95221860
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(N[C@@H](CO)C(C)C)c12
InChIInChI=1S/C13H17N3O3S/c1-6(2)8(4-17)16-11-9-7(3)10(13(18)19)20-12(9)15-5-14-11/h5-6,8,17H,4H2,1-3H3,(H,18,19)(H,14,15,16)/t8-/m0/s1
InChIKeyOEMMWEKOERXNAD-QMMMGPOBSA-N
XLogP2.13
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

4-[(3-hydroxy-2-methylpropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65035176
5-methyl-4-[[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 95215051
4-(1H-imidazol-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 46983153
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 1076131
4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855407
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855419
4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 79682367
5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 22582739
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
(2S)-2-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 80847962
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
CID 82022277

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 95221860) is 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(N[C@@H](CO)C(C)C)c12.
What is the InChIKey of 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OEMMWEKOERXNAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-6(2)8(4-17)16-11-9-7(3)10(13(18)19)20-12(9)15-5-14-11/h5-6,8,17H,4H2,1-3H3,(H,18,19)(H,14,15,16)/t8-/m0/s1.
What are the key properties of 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 95221860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).