butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C12H17N5O2 — CID 175857478

IUPACbutyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCCCOC(=O)Cn1ncc2c(NC)ncnc21
InChIInChI=1S/C12H17N5O2/c1-3-4-5-19-10(18)7-17-12-9(6-16-17)11(13-2)14-8-15-12/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyPXEUWQFMCRDWMF-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.21
Rot. Bonds6

About butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 175857478) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID175857478
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Namebutyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCCCOC(=O)Cn1ncc2c(NC)ncnc21
InChIInChI=1S/C12H17N5O2/c1-3-4-5-19-10(18)7-17-12-9(6-16-17)11(13-2)14-8-15-12/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyPXEUWQFMCRDWMF-UHFFFAOYSA-N
XLogP1.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 175857478) is butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is CCCCOC(=O)Cn1ncc2c(NC)ncnc21.
What is the InChIKey of butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is PXEUWQFMCRDWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-4-5-19-10(18)7-17-12-9(6-16-17)11(13-2)14-8-15-12/h6,8H,3-5,7H2,1-2H3,(H,13,14,15).
What are the key properties of butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 263.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 175857478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).