2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid

C12H17N5O2 — CID 114285536

IUPAC2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCn1ncc2c(NCCC(C)(C)C(=O)O)ncnc21
InChIInChI=1S/C12H17N5O2/c1-12(2,11(18)19)4-5-13-9-8-6-16-17(3)10(8)15-7-14-9/h6-7H,4-5H2,1-3H3,(H,18,19)(H,13,14,15)
InChIKeyOFUNXWJBUKVTTF-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.28
Rot. Bonds5

About 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid

2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 114285536) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID114285536
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCn1ncc2c(NCCC(C)(C)C(=O)O)ncnc21
InChIInChI=1S/C12H17N5O2/c1-12(2,11(18)19)4-5-13-9-8-6-16-17(3)10(8)15-7-14-9/h6-7H,4-5H2,1-3H3,(H,18,19)(H,13,14,15)
InChIKeyOFUNXWJBUKVTTF-UHFFFAOYSA-N
XLogP1.28
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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

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Related Compounds

6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 103917942
N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
CID 54906576
N-cyclopropyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanamide
CID 112730894
1-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312142
N-(2,2-difluoroethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 79099379
N-tert-butyl-2-[[N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]carbamimidoyl]amino]acetamide
CID 111384421
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474986
N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431867
4-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]phenol
CID 47295068
3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 81065375
1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60710985
1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol
CID 167775153

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (CID 114285536) is 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid is Cn1ncc2c(NCCC(C)(C)C(=O)O)ncnc21.
What is the InChIKey of 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is OFUNXWJBUKVTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(2,11(18)19)4-5-13-9-8-6-16-17(3)10(8)15-7-14-9/h6-7H,4-5H2,1-3H3,(H,18,19)(H,13,14,15).
What are the key properties of 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 114285536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).