[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate

C18H24BrN7O2 — CID 166652913

IUPAC[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate
SMILESCCC1(OC(=O)NC(C)(C)C)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C18H24BrN7O2/c1-5-18(28-16(27)23-17(2,3)4)6-8-26(9-7-18)15-21-11(10-20)12-13(19)24-25-14(12)22-15/h5-9H2,1-4H3,(H,23,27)(H,21,22,24,25)
InChIKeyFUGGERVGQYIANG-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.26
Rot. Bonds3

About [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate

[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate (PubChem CID 166652913) has the molecular formula C18H24BrN7O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate
PubChem CID166652913
Molecular FormulaC18H24BrN7O2
Molecular Weight450.34 g/mol
Exact Mass449.12
IUPAC Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate
SMILESCCC1(OC(=O)NC(C)(C)C)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C18H24BrN7O2/c1-5-18(28-16(27)23-17(2,3)4)6-8-26(9-7-18)15-21-11(10-20)12-13(19)24-25-14(12)22-15/h5-9H2,1-4H3,(H,23,27)(H,21,22,24,25)
InChIKeyFUGGERVGQYIANG-UHFFFAOYSA-N
XLogP3.26
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate (CID 166652913) is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate is CCC1(OC(=O)NC(C)(C)C)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1.
What is the InChIKey of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is FUGGERVGQYIANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN7O2/c1-5-18(28-16(27)23-17(2,3)4)6-8-26(9-7-18)15-21-11(10-20)12-13(19)24-25-14(12)22-15/h5-9H2,1-4H3,(H,23,27)(H,21,22,24,25).
What are the key properties of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate?
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 450.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 166652913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).