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

C26H24F2N4O2 — CID 71185344

IUPACtert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](c1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1
InChIInChI=1S/C26H24F2N4O2/c1-26(2,3)34-25(33)31-14-23(19-9-20(27)11-21(28)10-19)24-22(13-30-15-32-24)17-4-5-18-12-29-7-6-16(18)8-17/h4-13,15,23H,14H2,1-3H3,(H,31,33)/t23-/m1/s1
InChIKeyJZTWZCUPLZAPEM-HSZRJFAPSA-N
MW462.50 g/mol
LogP5.63
Rot. Bonds5

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

tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate (PubChem CID 71185344) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
PubChem CID71185344
Molecular FormulaC26H24F2N4O2
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Nametert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](c1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1
InChIInChI=1S/C26H24F2N4O2/c1-26(2,3)34-25(33)31-14-23(19-9-20(27)11-21(28)10-19)24-22(13-30-15-32-24)17-4-5-18-12-29-7-6-16(18)8-17/h4-13,15,23H,14H2,1-3H3,(H,31,33)/t23-/m1/s1
InChIKeyJZTWZCUPLZAPEM-HSZRJFAPSA-N
XLogP5.63
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 ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate (CID 71185344) is tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@H](c1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1.
What is the InChIKey of tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
The InChIKey is JZTWZCUPLZAPEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-26(2,3)34-25(33)31-14-23(19-9-20(27)11-21(28)10-19)24-22(13-30-15-32-24)17-4-5-18-12-29-7-6-16(18)8-17/h4-13,15,23H,14H2,1-3H3,(H,31,33)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate?
tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate has a molecular weight of 462.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate is sourced from PubChem (CID 71185344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).