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

C12H16N6O2 — CID 164637425

IUPAC(2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)c1cc(-n2cccn2)nc(N)n1)C(=O)O
InChIInChI=1S/C12H16N6O2/c1-8(11(19)20)7-17(2)9-6-10(16-12(13)15-9)18-5-3-4-14-18/h3-6,8H,7H2,1-2H3,(H,19,20)(H2,13,15,16)/t8-/m0/s1
InChIKeyNPPTVPNZMZPMSK-QMMMGPOBSA-N
MW276.30 g/mol
LogP0.40
Rot. Bonds5

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

(2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 164637425) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
PubChem CID164637425
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name(2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)c1cc(-n2cccn2)nc(N)n1)C(=O)O
InChIInChI=1S/C12H16N6O2/c1-8(11(19)20)7-17(2)9-6-10(16-12(13)15-9)18-5-3-4-14-18/h3-6,8H,7H2,1-2H3,(H,19,20)(H2,13,15,16)/t8-/m0/s1
InChIKeyNPPTVPNZMZPMSK-QMMMGPOBSA-N
XLogP0.40
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-((1,2,4)Triazolo(1,5-a)pyrimidin-2-yl)acetic acid
CID 39870222
1-(6-(1H-pyrazol-1-yl)pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 119106397
(3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063804
1-(6-(1H-pyrazol-1-yl)pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 71778751
2-[[4-(4-Bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetic acid
CID 23545993
2-[[4-(4-Chloropyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetic acid
CID 23545995
2-[Methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetic acid
CID 23546000
3-(4-Pyrazol-1-ylpyrimidin-2-yl)propanoic acid
CID 23546002
Ethyl 2-[ethyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23546011
Ethyl 2-[2-methylpropyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23546021
1-(4-Pyrimidinyl)-1H-pyrazole-4-carboxylic acid
CID 57688388
5-Amino-1-[6-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxylic acid
CID 59173346

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (CID 164637425) is (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is C[C@@H](CN(C)c1cc(-n2cccn2)nc(N)n1)C(=O)O.
What is the InChIKey of (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is NPPTVPNZMZPMSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-8(11(19)20)7-17(2)9-6-10(16-12(13)15-9)18-5-3-4-14-18/h3-6,8H,7H2,1-2H3,(H,19,20)(H2,13,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
(2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 164637425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).