2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

C29H33Cl2FN6O2 — CID 134593781

IUPAC2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
SMILES[H]/N=C(C(/F)=C(/CCCN)c1ccc(CN2CCOCC2)nc1)\c1cc(O[C@@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C29H33Cl2FN6O2/c1-18(27-24(30)15-36-16-25(27)31)40-21-6-7-26(34)23(13-21)29(35)28(32)22(3-2-8-33)19-4-5-20(37-14-19)17-38-9-11-39-12-10-38/h4-7,13-16,18,35H,2-3,8-12,17,33-34H2,1H3/b28-22+,35-29+/t18-/m0/s1
InChIKeyYKBKUHQNBJESQB-KLLYTJPNSA-N
MW587.53 g/mol
LogP5.83
Rot. Bonds11

About 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (PubChem CID 134593781) has the molecular formula C29H33Cl2FN6O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.

Molecular Properties

Compound Name2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
PubChem CID134593781
Molecular FormulaC29H33Cl2FN6O2
Molecular Weight587.53 g/mol
Exact Mass586.20
IUPAC Name2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
SMILES[H]/N=C(C(/F)=C(/CCCN)c1ccc(CN2CCOCC2)nc1)\c1cc(O[C@@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C29H33Cl2FN6O2/c1-18(27-24(30)15-36-16-25(27)31)40-21-6-7-26(34)23(13-21)29(35)28(32)22(3-2-8-33)19-4-5-20(37-14-19)17-38-9-11-39-12-10-38/h4-7,13-16,18,35H,2-3,8-12,17,33-34H2,1H3/b28-22+,35-29+/t18-/m0/s1
InChIKeyYKBKUHQNBJESQB-KLLYTJPNSA-N
XLogP5.83
TPSA123.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The IUPAC name of 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (CID 134593781) is 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.
What is the SMILES notation for 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The canonical SMILES for 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is [H]/N=C(C(/F)=C(/CCCN)c1ccc(CN2CCOCC2)nc1)\c1cc(O[C@@H](C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The InChIKey is YKBKUHQNBJESQB-KLLYTJPNSA-N. The full InChI is InChI=1S/C29H33Cl2FN6O2/c1-18(27-24(30)15-36-16-25(27)31)40-21-6-7-26(34)23(13-21)29(35)28(32)22(3-2-8-33)19-4-5-20(37-14-19)17-38-9-11-39-12-10-38/h4-7,13-16,18,35H,2-3,8-12,17,33-34H2,1H3/b28-22+,35-29+/t18-/m0/s1.
What are the key properties of 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline has a molecular weight of 587.53 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-amino-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]hex-2-enimidoyl]-4-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is sourced from PubChem (CID 134593781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).