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

C17H22BrN7O2 — CID 166652886

IUPAC[1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(C(C)(C)Cc2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C17H22BrN7O2/c1-16(2,25-6-4-17(3,5-7-25)22-15(26)27)8-11-20-10(9-19)12-13(18)23-24-14(12)21-11/h22H,4-8H2,1-3H3,(H,26,27)(H,20,21,23,24)
InChIKeyAARNCXYORHRPGC-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.43
Rot. Bonds4

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

[1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 166652886) has the molecular formula C17H22BrN7O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID166652886
Molecular FormulaC17H22BrN7O2
Molecular Weight436.31 g/mol
Exact Mass435.10
IUPAC Name[1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(C(C)(C)Cc2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C17H22BrN7O2/c1-16(2,25-6-4-17(3,5-7-25)22-15(26)27)8-11-20-10(9-19)12-13(18)23-24-14(12)21-11/h22H,4-8H2,1-3H3,(H,26,27)(H,20,21,23,24)
InChIKeyAARNCXYORHRPGC-UHFFFAOYSA-N
XLogP2.43
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 166652886) is [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid is CC1(NC(=O)O)CCN(C(C)(C)Cc2nc(C#N)c3c(Br)[nH]nc3n2)CC1.
What is the InChIKey of [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is AARNCXYORHRPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O2/c1-16(2,25-6-4-17(3,5-7-25)22-15(26)27)8-11-20-10(9-19)12-13(18)23-24-14(12)21-11/h22H,4-8H2,1-3H3,(H,26,27)(H,20,21,23,24).
What are the key properties of [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 436.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 166652886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).