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

C17H22N4O3S — CID 119369272

IUPAC(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)C1CCCN(c2ncnc3sccc23)C1)C(=O)O
InChIInChI=1S/C17H22N4O3S/c1-10(2)13(17(23)24)20-15(22)11-4-3-6-21(8-11)14-12-5-7-25-16(12)19-9-18-14/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H,20,22)(H,23,24)/t11?,13-/m1/s1
InChIKeyPWMSDTVJQHJFKL-GLGOKHISSA-N
MW362.46 g/mol
LogP2.13
Rot. Bonds5

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

(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid (PubChem CID 119369272) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
PubChem CID119369272
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)C1CCCN(c2ncnc3sccc23)C1)C(=O)O
InChIInChI=1S/C17H22N4O3S/c1-10(2)13(17(23)24)20-15(22)11-4-3-6-21(8-11)14-12-5-7-25-16(12)19-9-18-14/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H,20,22)(H,23,24)/t11?,13-/m1/s1
InChIKeyPWMSDTVJQHJFKL-GLGOKHISSA-N
XLogP2.13
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-(3-aminobutyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119499104
N-(1-aminohexan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119668283
4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119352886
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride
CID 119541949
N-(4-aminophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 167778225
N-(6-amino-3-pyridinyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119516362
(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
2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 119353221
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
N-(3-methylpiperidin-4-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 120555723
N-(1-amino-2-cyclopropylpropan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 119575525
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid (CID 119369272) is (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid is CC(C)[C@@H](NC(=O)C1CCCN(c2ncnc3sccc23)C1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
The InChIKey is PWMSDTVJQHJFKL-GLGOKHISSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-10(2)13(17(23)24)20-15(22)11-4-3-6-21(8-11)14-12-5-7-25-16(12)19-9-18-14/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H,20,22)(H,23,24)/t11?,13-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid?
(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid has a molecular weight of 362.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119369272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).