4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

C25H26BrF2N5O2 — CID 118045311

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C25H26BrF2N5O2/c1-30-12-21(16-8-17(26)11-18(27)9-16)33-25(34)19-3-2-15(10-20(19)28)23-24(29)31-13-22(32-23)14-4-6-35-7-5-14/h2-3,8-11,13-14,21,30H,4-7,12H2,1H3,(H2,29,31)(H,33,34)/t21-/m1/s1
InChIKeyAOXMPMTUGGCTMO-OAQYLSRUSA-N
MW546.42 g/mol
LogP4.35
Rot. Bonds7

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (PubChem CID 118045311) has the molecular formula C25H26BrF2N5O2 and a molecular weight of 546.42 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
PubChem CID118045311
Molecular FormulaC25H26BrF2N5O2
Molecular Weight546.42 g/mol
Exact Mass545.12
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C25H26BrF2N5O2/c1-30-12-21(16-8-17(26)11-18(27)9-16)33-25(34)19-3-2-15(10-20(19)28)23-24(29)31-13-22(32-23)14-4-6-35-7-5-14/h2-3,8-11,13-14,21,30H,4-7,12H2,1H3,(H2,29,31)(H,33,34)/t21-/m1/s1
InChIKeyAOXMPMTUGGCTMO-OAQYLSRUSA-N
XLogP4.35
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (CID 118045311) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is CNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Br)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The InChIKey is AOXMPMTUGGCTMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26BrF2N5O2/c1-30-12-21(16-8-17(26)11-18(27)9-16)33-25(34)19-3-2-15(10-20(19)28)23-24(29)31-13-22(32-23)14-4-6-35-7-5-14/h2-3,8-11,13-14,21,30H,4-7,12H2,1H3,(H2,29,31)(H,33,34)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide has a molecular weight of 546.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).