tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate

C26H24F2N4O2 — CID 90150135

IUPACtert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1
InChIInChI=1S/C26H24F2N4O2/c1-26(2,3)34-25(33)32-23(10-16-8-20(27)12-21(28)9-16)24-22(14-30-15-31-24)18-4-5-19-13-29-7-6-17(19)11-18/h4-9,11-15,23H,10H2,1-3H3,(H,32,33)
InChIKeyKDXDXXDLLNBQFL-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate

tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate (PubChem CID 90150135) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
PubChem CID90150135
Molecular FormulaC26H24F2N4O2
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Nametert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1
InChIInChI=1S/C26H24F2N4O2/c1-26(2,3)34-25(33)32-23(10-16-8-20(27)12-21(28)9-16)24-22(14-30-15-31-24)18-4-5-19-13-29-7-6-17(19)11-18/h4-9,11-15,23H,10H2,1-3H3,(H,32,33)
InChIKeyKDXDXXDLLNBQFL-UHFFFAOYSA-N
XLogP5.78
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate (CID 90150135) is tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1.
What is the InChIKey of tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
The InChIKey is KDXDXXDLLNBQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-26(2,3)34-25(33)32-23(10-16-8-20(27)12-21(28)9-16)24-22(14-30-15-31-24)18-4-5-19-13-29-7-6-17(19)11-18/h4-9,11-15,23H,10H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate has a molecular weight of 462.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate is sourced from PubChem (CID 90150135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).