3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine

C25H28Cl2FN5O2 — CID 78320287

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)C[C@@H]2C)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C25H28Cl2FN5O2/c1-14-13-32(3)7-8-33(14)22-10-20(34-4)17(12-30-22)16-9-21(25(29)31-11-16)35-15(2)23-18(26)5-6-19(28)24(23)27/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H2,29,31)/t14-,15?/m0/s1
InChIKeyBFLLIGAQWXSFEU-MLCCFXAWSA-N
MW520.44 g/mol
LogP5.46
Rot. Bonds6

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine (PubChem CID 78320287) has the molecular formula C25H28Cl2FN5O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine
PubChem CID78320287
Molecular FormulaC25H28Cl2FN5O2
Molecular Weight520.44 g/mol
Exact Mass519.16
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)C[C@@H]2C)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C25H28Cl2FN5O2/c1-14-13-32(3)7-8-33(14)22-10-20(34-4)17(12-30-22)16-9-21(25(29)31-11-16)35-15(2)23-18(26)5-6-19(28)24(23)27/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H2,29,31)/t14-,15?/m0/s1
InChIKeyBFLLIGAQWXSFEU-MLCCFXAWSA-N
XLogP5.46
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 55.46
H-Bond Donors ≤ 51
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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine (CID 78320287) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine is COc1cc(N2CCN(C)C[C@@H]2C)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?
The InChIKey is BFLLIGAQWXSFEU-MLCCFXAWSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O2/c1-14-13-32(3)7-8-33(14)22-10-20(34-4)17(12-30-22)16-9-21(25(29)31-11-16)35-15(2)23-18(26)5-6-19(28)24(23)27/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H2,29,31)/t14-,15?/m0/s1.
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine has a molecular weight of 520.44 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-methoxy-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78320287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).