[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone

C23H22Cl2FN5O2 — CID 91190447

IUPAC[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H22Cl2FN5O2/c24-17-5-6-18(26)20(25)16(17)7-12-33-22-21(27)29-13-19(30-22)14-1-3-15(4-2-14)23(32)31-10-8-28-9-11-31/h1-6,13,28H,7-12H2,(H2,27,29)
InChIKeyVWQIYBXAJKPUCL-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.84
Rot. Bonds6

About [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone

[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 91190447) has the molecular formula C23H22Cl2FN5O2 and a molecular weight of 490.37 g/mol. Its IUPAC name is [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID91190447
Molecular FormulaC23H22Cl2FN5O2
Molecular Weight490.37 g/mol
Exact Mass489.11
IUPAC Name[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H22Cl2FN5O2/c24-17-5-6-18(26)20(25)16(17)7-12-33-22-21(27)29-13-19(30-22)14-1-3-15(4-2-14)23(32)31-10-8-28-9-11-31/h1-6,13,28H,7-12H2,(H2,27,29)
InChIKeyVWQIYBXAJKPUCL-UHFFFAOYSA-N
XLogP3.84
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
CID 91589682
[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 91099526
[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
CID 58886032
4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 91424788
2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 91259558
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 21111121
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 91295817
[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 91263211
[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886205
5-(4-aminophenyl)-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-amine
CID 69458901
N-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]formamide
CID 87223068
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-phenylpyrazin-2-amine
CID 141099252

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone (CID 91190447) is [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone is Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is VWQIYBXAJKPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O2/c24-17-5-6-18(26)20(25)16(17)7-12-33-22-21(27)29-13-19(30-22)14-1-3-15(4-2-14)23(32)31-10-8-28-9-11-31/h1-6,13,28H,7-12H2,(H2,27,29).
What are the key properties of [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone?
[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 490.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 91190447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).