4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid

C16H20N4O3S — CID 119352886

IUPAC4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCCN(c2ncnc3sccc23)C1
InChIInChI=1S/C16H20N4O3S/c21-13(22)4-1-6-17-15(23)11-3-2-7-20(9-11)14-12-5-8-24-16(12)19-10-18-14/h5,8,10-11H,1-4,6-7,9H2,(H,17,23)(H,21,22)
InChIKeyOVEARZWFGUSFRV-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.89
Rot. Bonds6

About 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid

4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid (PubChem CID 119352886) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
PubChem CID119352886
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCCN(c2ncnc3sccc23)C1
InChIInChI=1S/C16H20N4O3S/c21-13(22)4-1-6-17-15(23)11-3-2-7-20(9-11)14-12-5-8-24-16(12)19-10-18-14/h5,8,10-11H,1-4,6-7,9H2,(H,17,23)(H,21,22)
InChIKeyOVEARZWFGUSFRV-UHFFFAOYSA-N
XLogP1.89
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

N-(3-aminobutyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119499104
2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 119353221
N-(4-aminophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 167778225
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122021678
(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119369272
N-(6-amino-3-pyridinyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119516362
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119176994
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
N-(1-aminohexan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119668283
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride
CID 119541949
N-(1-amino-2-cyclopropylpropan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 119575525
(3S)-N-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 124882523

Frequently Asked Questions

What is the IUPAC name of 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid (CID 119352886) is 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)C1CCCN(c2ncnc3sccc23)C1.
What is the InChIKey of 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
The InChIKey is OVEARZWFGUSFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-13(22)4-1-6-17-15(23)11-3-2-7-20(9-11)14-12-5-8-24-16(12)19-10-18-14/h5,8,10-11H,1-4,6-7,9H2,(H,17,23)(H,21,22).
What are the key properties of 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid has a molecular weight of 348.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119352886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).