ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate

C16H25N5O2 — CID 56885603

IUPACethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C(C)(C)C)nc2c1cnn2C
InChIInChI=1S/C16H25N5O2/c1-6-23-12(22)8-7-9-17-13-11-10-18-21(5)14(11)20-15(19-13)16(2,3)4/h10H,6-9H2,1-5H3,(H,17,19,20)
InChIKeyJFXSDUYTIBLRRX-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.42
Rot. Bonds6

About ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate

ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate (PubChem CID 56885603) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
PubChem CID56885603
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nameethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C(C)(C)C)nc2c1cnn2C
InChIInChI=1S/C16H25N5O2/c1-6-23-12(22)8-7-9-17-13-11-10-18-21(5)14(11)20-15(19-13)16(2,3)4/h10H,6-9H2,1-5H3,(H,17,19,20)
InChIKeyJFXSDUYTIBLRRX-UHFFFAOYSA-N
XLogP2.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.42
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 ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate (CID 56885603) is ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1nc(C(C)(C)C)nc2c1cnn2C.
What is the InChIKey of ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
The InChIKey is JFXSDUYTIBLRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-6-23-12(22)8-7-9-17-13-11-10-18-21(5)14(11)20-15(19-13)16(2,3)4/h10H,6-9H2,1-5H3,(H,17,19,20).
What are the key properties of ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate has a molecular weight of 319.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 56885603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).