4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

C15H21N3O2S — CID 16610321

IUPAC4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCCc1cc2c(NCCCC(=O)O)nc(C(C)C)nc2s1
InChIInChI=1S/C15H21N3O2S/c1-4-10-8-11-14(16-7-5-6-12(19)20)17-13(9(2)3)18-15(11)21-10/h8-9H,4-7H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyYZXFHZJZPKDZNR-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.65
Rot. Bonds7

About 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 16610321) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID16610321
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCCc1cc2c(NCCCC(=O)O)nc(C(C)C)nc2s1
InChIInChI=1S/C15H21N3O2S/c1-4-10-8-11-14(16-7-5-6-12(19)20)17-13(9(2)3)18-15(11)21-10/h8-9H,4-7H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyYZXFHZJZPKDZNR-UHFFFAOYSA-N
XLogP3.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 30254006
3-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 654691
4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 16627344
2-butan-2-yl-6-ethyl-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 63719456
6-ethyl-2-(1-methylsulfonylethyl)-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 116633155
(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 30254002
6-ethyl-4-N-(5-methylhexyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103329299
methyl 3-[(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 103332518
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 6460527
6-ethyl-4-N-hexylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103328125
2-chloro-6-ethyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066432
N-ethyl-3-[(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 103335611

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (CID 16610321) is 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is CCc1cc2c(NCCCC(=O)O)nc(C(C)C)nc2s1.
What is the InChIKey of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is YZXFHZJZPKDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-10-8-11-14(16-7-5-6-12(19)20)17-13(9(2)3)18-15(11)21-10/h8-9H,4-7H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 307.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 16610321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).