N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide

C24H25Cl2FN6O2 — CID 58886318

IUPACN-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCC(Oc1nc(-c2ccc(NC(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H25Cl2FN6O2/c1-14(20-17(25)7-8-18(27)21(20)26)35-23-22(28)29-13-19(31-23)15-3-5-16(6-4-15)30-24(34)33-11-9-32(2)10-12-33/h3-8,13-14H,9-12H2,1-2H3,(H2,28,29)(H,30,34)
InChIKeyYYNPDXVSPZDOMQ-UHFFFAOYSA-N
MW519.41 g/mol
LogP5.09
Rot. Bonds5

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

N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 58886318) has the molecular formula C24H25Cl2FN6O2 and a molecular weight of 519.41 g/mol. Its IUPAC name is N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID58886318
Molecular FormulaC24H25Cl2FN6O2
Molecular Weight519.41 g/mol
Exact Mass518.14
IUPAC NameN-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCC(Oc1nc(-c2ccc(NC(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H25Cl2FN6O2/c1-14(20-17(25)7-8-18(27)21(20)26)35-23-22(28)29-13-19(31-23)15-3-5-16(6-4-15)30-24(34)33-11-9-32(2)10-12-33/h3-8,13-14H,9-12H2,1-2H3,(H2,28,29)(H,30,34)
InChIKeyYYNPDXVSPZDOMQ-UHFFFAOYSA-N
XLogP5.09
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide (CID 58886318) is N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide is CC(Oc1nc(-c2ccc(NC(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is YYNPDXVSPZDOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN6O2/c1-14(20-17(25)7-8-18(27)21(20)26)35-23-22(28)29-13-19(31-23)15-3-5-16(6-4-15)30-24(34)33-11-9-32(2)10-12-33/h3-8,13-14H,9-12H2,1-2H3,(H2,28,29)(H,30,34).
What are the key properties of N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide?
N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 519.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 58886318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).