tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate

C22H23BrFN7O2 — CID 156805778

IUPACtert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2F)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C22H23BrFN7O2/c1-21(2,3)33-20(32)28-22(13-6-4-5-7-14(13)24)8-10-31(11-9-22)19-26-15(12-25)16-17(23)29-30-18(16)27-19/h4-7H,8-11H2,1-3H3,(H,28,32)(H,26,27,29,30)
InChIKeyZMFKXGXFYGQGHN-UHFFFAOYSA-N
MW516.38 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate (PubChem CID 156805778) has the molecular formula C22H23BrFN7O2 and a molecular weight of 516.38 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate
PubChem CID156805778
Molecular FormulaC22H23BrFN7O2
Molecular Weight516.38 g/mol
Exact Mass515.11
IUPAC Nametert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2F)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
InChIInChI=1S/C22H23BrFN7O2/c1-21(2,3)33-20(32)28-22(13-6-4-5-7-14(13)24)8-10-31(11-9-22)19-26-15(12-25)16-17(23)29-30-18(16)27-19/h4-7H,8-11H2,1-3H3,(H,28,32)(H,26,27,29,30)
InChIKeyZMFKXGXFYGQGHN-UHFFFAOYSA-N
XLogP4.15
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate (CID 156805778) is tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2F)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1.
What is the InChIKey of tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate?
The InChIKey is ZMFKXGXFYGQGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN7O2/c1-21(2,3)33-20(32)28-22(13-6-4-5-7-14(13)24)8-10-31(11-9-22)19-26-15(12-25)16-17(23)29-30-18(16)27-19/h4-7H,8-11H2,1-3H3,(H,28,32)(H,26,27,29,30).
What are the key properties of tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 516.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 156805778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).