4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid

C13H14N6O3 — CID 167858485

IUPAC4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(C(C)Nc2ncnc3c2cnn3C)oc1C(=O)O
InChIInChI=1S/C13H14N6O3/c1-6-9(13(20)21)22-12(18-6)7(2)17-10-8-4-16-19(3)11(8)15-5-14-10/h4-5,7H,1-3H3,(H,20,21)(H,14,15,17)
InChIKeyPIUXDLCKOQZQEB-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.53
Rot. Bonds4

About 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid

4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid (PubChem CID 167858485) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid
PubChem CID167858485
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(C(C)Nc2ncnc3c2cnn3C)oc1C(=O)O
InChIInChI=1S/C13H14N6O3/c1-6-9(13(20)21)22-12(18-6)7(2)17-10-8-4-16-19(3)11(8)15-5-14-10/h4-5,7H,1-3H3,(H,20,21)(H,14,15,17)
InChIKeyPIUXDLCKOQZQEB-UHFFFAOYSA-N
XLogP1.53
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid (CID 167858485) is 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid is Cc1nc(C(C)Nc2ncnc3c2cnn3C)oc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is PIUXDLCKOQZQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-6-9(13(20)21)22-12(18-6)7(2)17-10-8-4-16-19(3)11(8)15-5-14-10/h4-5,7H,1-3H3,(H,20,21)(H,14,15,17).
What are the key properties of 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid?
4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 167858485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).