3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid

C15H20N4O3S — CID 82032753

IUPAC3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid
SMILESCc1cc2c(NCCC(=O)NC(C(=O)O)C(C)C)ncnc2s1
InChIInChI=1S/C15H20N4O3S/c1-8(2)12(15(21)22)19-11(20)4-5-16-13-10-6-9(3)23-14(10)18-7-17-13/h6-8,12H,4-5H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18)
InChIKeyTYUWGUAWFQRCFH-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.03
Rot. Bonds7

About 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid

3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid (PubChem CID 82032753) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid
PubChem CID82032753
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid
SMILESCc1cc2c(NCCC(=O)NC(C(=O)O)C(C)C)ncnc2s1
InChIInChI=1S/C15H20N4O3S/c1-8(2)12(15(21)22)19-11(20)4-5-16-13-10-6-9(3)23-14(10)18-7-17-13/h6-8,12H,4-5H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18)
InChIKeyTYUWGUAWFQRCFH-UHFFFAOYSA-N
XLogP2.03
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 39084793
3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 75509069
N-[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 133408754
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 39085245
N-[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 133408802
3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(oxolan-2-ylmethyl)propanamide
CID 52985519
2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid
CID 39175337
N-(2-aminoethyl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39161916
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 115578504
6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 133434436
N-(1-benzylpiperidin-4-yl)-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 39085277
1-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 82032755

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid (CID 82032753) is 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid is Cc1cc2c(NCCC(=O)NC(C(=O)O)C(C)C)ncnc2s1.
What is the InChIKey of 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid?
The InChIKey is TYUWGUAWFQRCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-8(2)12(15(21)22)19-11(20)4-5-16-13-10-6-9(3)23-14(10)18-7-17-13/h6-8,12H,4-5H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18).
What are the key properties of 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid?
3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid has a molecular weight of 336.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid is sourced from PubChem (CID 82032753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).