1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine

C12H17BrN6O — CID 139440593

IUPAC1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine
SMILESCOc1nc(N2CCC(C)(N)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C12H17BrN6O/c1-12(14)3-5-19(6-4-12)11-15-9-7(8(13)17-18-9)10(16-11)20-2/h3-6,14H2,1-2H3,(H,15,16,17,18)
InChIKeyHLUPYFGLFBCCKF-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.44
Rot. Bonds2

About 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine

1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine (PubChem CID 139440593) has the molecular formula C12H17BrN6O and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine
PubChem CID139440593
Molecular FormulaC12H17BrN6O
Molecular Weight341.21 g/mol
Exact Mass340.06
IUPAC Name1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine
SMILESCOc1nc(N2CCC(C)(N)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C12H17BrN6O/c1-12(14)3-5-19(6-4-12)11-15-9-7(8(13)17-18-9)10(16-11)20-2/h3-6,14H2,1-2H3,(H,15,16,17,18)
InChIKeyHLUPYFGLFBCCKF-UHFFFAOYSA-N
XLogP1.44
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine?
The IUPAC name of 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine (CID 139440593) is 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine?
The canonical SMILES for 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine is COc1nc(N2CCC(C)(N)CC2)nc2n[nH]c(Br)c12.
What is the InChIKey of 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine?
The InChIKey is HLUPYFGLFBCCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O/c1-12(14)3-5-19(6-4-12)11-15-9-7(8(13)17-18-9)10(16-11)20-2/h3-6,14H2,1-2H3,(H,15,16,17,18).
What are the key properties of 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine?
1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine has a molecular weight of 341.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-amine is sourced from PubChem (CID 139440593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).