[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid

C13H14BrN7O2 — CID 166652870

IUPAC[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C13H14BrN7O2/c1-13(18-12(22)23)2-4-21(5-3-13)11-16-7(6-15)8-9(14)19-20-10(8)17-11/h18H,2-5H2,1H3,(H,22,23)(H,16,17,19,20)
InChIKeyGHCNOQRBLCTARL-UHFFFAOYSA-N
MW380.21 g/mol
LogP1.61
Rot. Bonds2

About [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid

[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 166652870) has the molecular formula C13H14BrN7O2 and a molecular weight of 380.21 g/mol. Its IUPAC name is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid
PubChem CID166652870
Molecular FormulaC13H14BrN7O2
Molecular Weight380.21 g/mol
Exact Mass379.04
IUPAC Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C13H14BrN7O2/c1-13(18-12(22)23)2-4-21(5-3-13)11-16-7(6-15)8-9(14)19-20-10(8)17-11/h18H,2-5H2,1H3,(H,22,23)(H,16,17,19,20)
InChIKeyGHCNOQRBLCTARL-UHFFFAOYSA-N
XLogP1.61
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid (CID 166652870) is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid is CC1(NC(=O)O)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-methylpiperidin-4-yl]carbamic acid?
The InChIKey is GHCNOQRBLCTARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7O2/c1-13(18-12(22)23)2-4-21(5-3-13)11-16-7(6-15)8-9(14)19-20-10(8)17-11/h18H,2-5H2,1H3,(H,22,23)(H,16,17,19,20).
What are the key properties of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid?
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 380.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 166652870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).