3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide

C27H29ClF2N6O3 — CID 142774175

IUPAC3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide
SMILESCC(=O)N1CCN(CCc2cc(C(N)=O)ccc2-c2cnc(N)c(OC(C)c3c(F)ccc(F)c3Cl)n2)CC1
InChIInChI=1S/C27H29ClF2N6O3/c1-15(23-20(29)5-6-21(30)24(23)28)39-27-25(31)33-14-22(34-27)19-4-3-18(26(32)38)13-17(19)7-8-35-9-11-36(12-10-35)16(2)37/h3-6,13-15H,7-12H2,1-2H3,(H2,31,33)(H2,32,38)
InChIKeyNCKXVWJXBILCHI-UHFFFAOYSA-N
MW559.02 g/mol
LogP3.60
Rot. Bonds8

About 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide

3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide (PubChem CID 142774175) has the molecular formula C27H29ClF2N6O3 and a molecular weight of 559.02 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide
PubChem CID142774175
Molecular FormulaC27H29ClF2N6O3
Molecular Weight559.02 g/mol
Exact Mass558.20
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide
SMILESCC(=O)N1CCN(CCc2cc(C(N)=O)ccc2-c2cnc(N)c(OC(C)c3c(F)ccc(F)c3Cl)n2)CC1
InChIInChI=1S/C27H29ClF2N6O3/c1-15(23-20(29)5-6-21(30)24(23)28)39-27-25(31)33-14-22(34-27)19-4-3-18(26(32)38)13-17(19)7-8-35-9-11-36(12-10-35)16(2)37/h3-6,13-15H,7-12H2,1-2H3,(H2,31,33)(H2,32,38)
InChIKeyNCKXVWJXBILCHI-UHFFFAOYSA-N
XLogP3.60
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.02
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide (CID 142774175) is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide is CC(=O)N1CCN(CCc2cc(C(N)=O)ccc2-c2cnc(N)c(OC(C)c3c(F)ccc(F)c3Cl)n2)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide?
The InChIKey is NCKXVWJXBILCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N6O3/c1-15(23-20(29)5-6-21(30)24(23)28)39-27-25(31)33-14-22(34-27)19-4-3-18(26(32)38)13-17(19)7-8-35-9-11-36(12-10-35)16(2)37/h3-6,13-15H,7-12H2,1-2H3,(H2,31,33)(H2,32,38).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide?
3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide has a molecular weight of 559.02 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]benzamide is sourced from PubChem (CID 142774175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).