(2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid

C12H18N6O2 — CID 122050089

IUPAC(2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1nc(N)c2cnn(C)c2n1)C(=O)O
InChIInChI=1S/C12H18N6O2/c1-6(2)4-8(11(19)20)15-12-16-9(13)7-5-14-18(3)10(7)17-12/h5-6,8H,4H2,1-3H3,(H,19,20)(H3,13,15,16,17)/t8-/m0/s1
InChIKeyDBIFFMQEYWQZCB-QMMMGPOBSA-N
MW278.32 g/mol
LogP0.86
Rot. Bonds5

About (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid

(2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid (PubChem CID 122050089) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid
PubChem CID122050089
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name(2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1nc(N)c2cnn(C)c2n1)C(=O)O
InChIInChI=1S/C12H18N6O2/c1-6(2)4-8(11(19)20)15-12-16-9(13)7-5-14-18(3)10(7)17-12/h5-6,8H,4H2,1-3H3,(H,19,20)(H3,13,15,16,17)/t8-/m0/s1
InChIKeyDBIFFMQEYWQZCB-QMMMGPOBSA-N
XLogP0.86
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

ethyl 3-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
CID 56890028
methyl N-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-threoninate
CID 56891024
3,3,3-Trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 79798199
3-[[(1-Tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid
CID 166287904
2-[(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 43470198
1-(4-piperidyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine diacetate
CID 86586295
2-(4-Amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)acetic acid
CID 166517918
2-[4-(Methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
CID 166517934
1-(1-Cyclopropylethyl)-1H-pyrazolo[3,4-d]pyrimidine-6-carboxylic acid
CID 166981701
1-Pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid
CID 175732939
Butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 175857478
(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-acetic acid
CID 4893446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid (CID 122050089) is (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1nc(N)c2cnn(C)c2n1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
The InChIKey is DBIFFMQEYWQZCB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-6(2)4-8(11(19)20)15-12-16-9(13)7-5-14-18(3)10(7)17-12/h5-6,8H,4H2,1-3H3,(H,19,20)(H3,13,15,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid has a molecular weight of 278.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122050089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).