(3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde

C25H26Cl2FN5O2 — CID 21111096

IUPAC(3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde
SMILESCC(Oc1nc(-c2ccccc2[C@]2(C)CN(C=O)C[C@H](C)N2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O2/c1-14-11-33(13-34)12-25(3,32-14)17-7-5-4-6-16(17)20-10-30-23(29)24(31-20)35-15(2)21-18(26)8-9-19(28)22(21)27/h4-10,13-15,32H,11-12H2,1-3H3,(H2,29,30)/t14-,15?,25-/m0/s1
InChIKeyWAQPRYGRDQSOFE-DGFVBCPXSA-N
MW518.42 g/mol
LogP4.98
Rot. Bonds6

About (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde

(3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde (PubChem CID 21111096) has the molecular formula C25H26Cl2FN5O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name(3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde
PubChem CID21111096
Molecular FormulaC25H26Cl2FN5O2
Molecular Weight518.42 g/mol
Exact Mass517.14
IUPAC Name(3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde
SMILESCC(Oc1nc(-c2ccccc2[C@]2(C)CN(C=O)C[C@H](C)N2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O2/c1-14-11-33(13-34)12-25(3,32-14)17-7-5-4-6-16(17)20-10-30-23(29)24(31-20)35-15(2)21-18(26)8-9-19(28)22(21)27/h4-10,13-15,32H,11-12H2,1-3H3,(H2,29,30)/t14-,15?,25-/m0/s1
InChIKeyWAQPRYGRDQSOFE-DGFVBCPXSA-N
XLogP4.98
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde?
The IUPAC name of (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde (CID 21111096) is (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde.
What is the SMILES notation for (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde?
The canonical SMILES for (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde is CC(Oc1nc(-c2ccccc2[C@]2(C)CN(C=O)C[C@H](C)N2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde?
The InChIKey is WAQPRYGRDQSOFE-DGFVBCPXSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O2/c1-14-11-33(13-34)12-25(3,32-14)17-7-5-4-6-16(17)20-10-30-23(29)24(31-20)35-15(2)21-18(26)8-9-19(28)22(21)27/h4-10,13-15,32H,11-12H2,1-3H3,(H2,29,30)/t14-,15?,25-/m0/s1.
What are the key properties of (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde?
(3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde has a molecular weight of 518.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-3,5-dimethylpiperazine-1-carbaldehyde is sourced from PubChem (CID 21111096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).