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

C17H22BrN7O2 — CID 170319726

IUPAC[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(C)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C17H22BrN7O2/c1-16(2,3)25(15(26)27)17(4)5-7-24(8-6-17)14-20-10(9-19)11-12(18)22-23-13(11)21-14/h5-8H2,1-4H3,(H,26,27)(H,20,21,22,23)
InChIKeyGGEVEVZQEDMTTE-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.12
Rot. Bonds2

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

[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid (PubChem CID 170319726) has the molecular formula C17H22BrN7O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid
PubChem CID170319726
Molecular FormulaC17H22BrN7O2
Molecular Weight436.31 g/mol
Exact Mass435.10
IUPAC Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(C)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C17H22BrN7O2/c1-16(2,3)25(15(26)27)17(4)5-7-24(8-6-17)14-20-10(9-19)11-12(18)22-23-13(11)21-14/h5-8H2,1-4H3,(H,26,27)(H,20,21,22,23)
InChIKeyGGEVEVZQEDMTTE-UHFFFAOYSA-N
XLogP3.12
TPSA122.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.12
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-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid (CID 170319726) is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1(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-methylpiperidin-4-yl]-tert-butylcarbamic acid?
The InChIKey is GGEVEVZQEDMTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O2/c1-16(2,3)25(15(26)27)17(4)5-7-24(8-6-17)14-20-10(9-19)11-12(18)22-23-13(11)21-14/h5-8H2,1-4H3,(H,26,27)(H,20,21,22,23).
What are the key properties of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid?
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid has a molecular weight of 436.31 g/mol, XLogP of 3.12, 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-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 170319726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).