3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C14H21BrN6O — CID 100671021

IUPAC3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCN1CCC(Nc2ncnc3c2c(Br)nn3C)CC1
InChIInChI=1S/C14H21BrN6O/c1-20-14-11(12(15)19-20)13(16-9-17-14)18-10-3-5-21(6-4-10)7-8-22-2/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyLOPRELURFMVUEP-UHFFFAOYSA-N
MW369.27 g/mol
LogP1.65
Rot. Bonds5

About 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 100671021) has the molecular formula C14H21BrN6O and a molecular weight of 369.27 g/mol. Its IUPAC name is 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID100671021
Molecular FormulaC14H21BrN6O
Molecular Weight369.27 g/mol
Exact Mass368.10
IUPAC Name3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCN1CCC(Nc2ncnc3c2c(Br)nn3C)CC1
InChIInChI=1S/C14H21BrN6O/c1-20-14-11(12(15)19-20)13(16-9-17-14)18-10-3-5-21(6-4-10)7-8-22-2/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyLOPRELURFMVUEP-UHFFFAOYSA-N
XLogP1.65
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 100671021) is 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is COCCN1CCC(Nc2ncnc3c2c(Br)nn3C)CC1.
What is the InChIKey of 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LOPRELURFMVUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN6O/c1-20-14-11(12(15)19-20)13(16-9-17-14)18-10-3-5-21(6-4-10)7-8-22-2/h9-10H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 369.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 100671021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).