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

C15H19N5O3S — CID 122021678

IUPAC4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C15H19N5O3S/c21-12(22)2-1-4-16-15(23)20-7-5-19(6-8-20)13-11-3-9-24-14(11)18-10-17-13/h3,9-10H,1-2,4-8H2,(H,16,23)(H,21,22)
InChIKeyGLURCLTZGGFHCL-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.39
Rot. Bonds5

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

4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 122021678) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID122021678
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C15H19N5O3S/c21-12(22)2-1-4-16-15(23)20-7-5-19(6-8-20)13-11-3-9-24-14(11)18-10-17-13/h3,9-10H,1-2,4-8H2,(H,16,23)(H,21,22)
InChIKeyGLURCLTZGGFHCL-UHFFFAOYSA-N
XLogP1.39
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119352886
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
N-[(5-methylfuran-2-yl)methyl]-4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carboxamide
CID 138030871
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122022218
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119842629
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
2-(1-thieno[2,3-d]pyrimidin-4-ylazetidin-3-yl)acetic acid
CID 64616447

Frequently Asked Questions

What is the IUPAC name of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid (CID 122021678) is 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is GLURCLTZGGFHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c21-12(22)2-1-4-16-15(23)20-7-5-19(6-8-20)13-11-3-9-24-14(11)18-10-17-13/h3,9-10H,1-2,4-8H2,(H,16,23)(H,21,22).
What are the key properties of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid?
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 349.42 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122021678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).