3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid

C12H17N5O2 — CID 81065375

IUPAC3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCCC(CNc1ncnc2c1cnn2C)CC(=O)O
InChIInChI=1S/C12H17N5O2/c1-3-8(4-10(18)19)5-13-11-9-6-16-17(2)12(9)15-7-14-11/h6-8H,3-5H2,1-2H3,(H,18,19)(H,13,14,15)
InChIKeyHWIKJZPHIRPDCJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.28
Rot. Bonds6

About 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid

3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid (PubChem CID 81065375) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid
PubChem CID81065375
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCCC(CNc1ncnc2c1cnn2C)CC(=O)O
InChIInChI=1S/C12H17N5O2/c1-3-8(4-10(18)19)5-13-11-9-6-16-17(2)12(9)15-7-14-11/h6-8H,3-5H2,1-2H3,(H,18,19)(H,13,14,15)
InChIKeyHWIKJZPHIRPDCJ-UHFFFAOYSA-N
XLogP1.28
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid with MolForge

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Related Compounds

N-(2,2-difluoroethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 79099379
1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentan-2-ol
CID 111118297
2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 114285536
1-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312142
N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 65027355
(2R)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 93056813
4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid
CID 2808998
(1R)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006236
(1S)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006229
1-(4-tert-butylphenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 111421559
1-methyl-N-[2-(1,3-thiazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 104576315
N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)butanehydrazide
CID 35045555

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid (CID 81065375) is 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid is CCC(CNc1ncnc2c1cnn2C)CC(=O)O.
What is the InChIKey of 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid?
The InChIKey is HWIKJZPHIRPDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-8(4-10(18)19)5-13-11-9-6-16-17(2)12(9)15-7-14-11/h6-8H,3-5H2,1-2H3,(H,18,19)(H,13,14,15).
What are the key properties of 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid?
3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).