(2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid

C12H16N6O2 — CID 122049696

IUPAC(2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1cc(-n2cccn2)nc(N)n1)C(=O)O
InChIInChI=1S/C12H16N6O2/c1-7(2)10(11(19)20)15-8-6-9(17-12(13)16-8)18-5-3-4-14-18/h3-7,10H,1-2H3,(H,19,20)(H3,13,15,16,17)/t10-/m0/s1
InChIKeyDIOJXGGOMYOASL-JTQLQIEISA-N
MW276.30 g/mol
LogP0.77
Rot. Bonds5

About (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid

(2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 122049696) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID122049696
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name(2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1cc(-n2cccn2)nc(N)n1)C(=O)O
InChIInChI=1S/C12H16N6O2/c1-7(2)10(11(19)20)15-8-6-9(17-12(13)16-8)18-5-3-4-14-18/h3-7,10H,1-2H3,(H,19,20)(H3,13,15,16,17)/t10-/m0/s1
InChIKeyDIOJXGGOMYOASL-JTQLQIEISA-N
XLogP0.77
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 122064812
(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 122050723
4-methyl-6-pyrazol-1-ylpyrimidin-2-amine
CID 14157472
(2R)-3-methyl-2-[(2-pyrazol-1-ylpyridine-4-carbonyl)amino]butanoic acid
CID 119369572
4-N-[(2R)-2-methoxy-3,3-dimethylbutyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 97158743
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 121204763
4-N-[2-cyclopropyl-2-(dimethylamino)ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 133454093
2-[(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanamide
CID 106346837
6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine
CID 50967113
6-(4-methylpiperazin-1-yl)-4-N-[(1R)-1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine
CID 95129538
3-methyl-2-(pyridazin-3-ylamino)butanoic acid
CID 82239340
4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 100693081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 122049696) is (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1cc(-n2cccn2)nc(N)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is DIOJXGGOMYOASL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N6O2/c1-7(2)10(11(19)20)15-8-6-9(17-12(13)16-8)18-5-3-4-14-18/h3-7,10H,1-2H3,(H,19,20)(H3,13,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
(2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 122049696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).