4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid

C12H15N3O2S — CID 62044633

IUPAC4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ncnc2sccc12
InChIInChI=1S/C12H15N3O2S/c1-12(2,5-3-9(16)17)15-10-8-4-6-18-11(8)14-7-13-10/h4,6-7H,3,5H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyZQSXFOBZCUGINW-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.75
Rot. Bonds5

About 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid

4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid (PubChem CID 62044633) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid
PubChem CID62044633
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ncnc2sccc12
InChIInChI=1S/C12H15N3O2S/c1-12(2,5-3-9(16)17)15-10-8-4-6-18-11(8)14-7-13-10/h4,6-7H,3,5H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyZQSXFOBZCUGINW-UHFFFAOYSA-N
XLogP2.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid (CID 62044633) is 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid is CC(C)(CCC(=O)O)Nc1ncnc2sccc12.
What is the InChIKey of 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The InChIKey is ZQSXFOBZCUGINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,5-3-9(16)17)15-10-8-4-6-18-11(8)14-7-13-10/h4,6-7H,3,5H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid has a molecular weight of 265.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid is sourced from PubChem (CID 62044633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).