tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate

C26H26FN5O2 — CID 176957031

IUPACtert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
SMILESCc1cc(-c2cncc(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4c3F)n2)cc(C)n1
InChIInChI=1S/C26H26FN5O2/c1-15-8-18(9-16(2)31-15)22-13-28-14-23(32-22)20-7-6-17-11-29-19(10-21(17)24(20)27)12-30-25(33)34-26(3,4)5/h6-11,13-14H,12H2,1-5H3,(H,30,33)
InChIKeyICEWUEFIDXWZAK-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate (PubChem CID 176957031) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
PubChem CID176957031
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Nametert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
SMILESCc1cc(-c2cncc(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4c3F)n2)cc(C)n1
InChIInChI=1S/C26H26FN5O2/c1-15-8-18(9-16(2)31-15)22-13-28-14-23(32-22)20-7-6-17-11-29-19(10-21(17)24(20)27)12-30-25(33)34-26(3,4)5/h6-11,13-14H,12H2,1-5H3,(H,30,33)
InChIKeyICEWUEFIDXWZAK-UHFFFAOYSA-N
XLogP5.53
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20250042857, Example B-4
CID 169683129
US20250042857, Example B-51
CID 169683280
Tert-butyl 1-(6-fluoro-3-(pyridin-2-yl) quinolin-2-yl)ethylcarbamate
CID 59634676
Tert-butyl 1-(4-(dimethylamino)-6-fluoro-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 59634690
tert-butyl N-[1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate
CID 59634726
ethyl N-[(5aS,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinoxalin-7-yl]carbamate
CID 59706643
Tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 67128128
tert-butyl N-[2-[4-(dimethylamino)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 67510399
Tert-butyl 1-(6-fluoro-3,4-di(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67595333
Tert-butyl 1-(6-fluoro-4-(3-methylpyridin-2-yl)-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67599683
tert-butyl N-[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethyl]carbamate
CID 68440660
tert-butyl N-[(4-fluoro-2-pyridin-2-ylphenyl)methyl]carbamate
CID 68582178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate (CID 176957031) is tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate is Cc1cc(-c2cncc(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4c3F)n2)cc(C)n1.
What is the InChIKey of tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
The InChIKey is ICEWUEFIDXWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-15-8-18(9-16(2)31-15)22-13-28-14-23(32-22)20-7-6-17-11-29-19(10-21(17)24(20)27)12-30-25(33)34-26(3,4)5/h6-11,13-14H,12H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate has a molecular weight of 459.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 176957031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).