(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane

C27H38Cl2FN5O4 — CID 167697734

IUPAC(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane
SMILESCC(=O)c1cc(Cl)cc(N2CCOCC2)n1.CF.CN(C)/C=C/C(=O)c1cc(Cl)cc(N2CCOCC2)n1.[2H]C
InChIInChI=1S/C14H18ClN3O2.C11H13ClN2O2.CH3F.CH4/c1-17(2)4-3-13(19)12-9-11(15)10-14(16-12)18-5-7-20-8-6-18;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14;1-2;/h3-4,9-10H,5-8H2,1-2H3;6-7H,2-5H2,1H3;1H3;1H4/b4-3+;;;/i;;;1D
InChIKeyXXKWQXQEWUYORD-YVKPEPFBSA-N
MW587.54 g/mol
LogP4.83
Rot. Bonds6

About (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane

(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane (PubChem CID 167697734) has the molecular formula C27H38Cl2FN5O4 and a molecular weight of 587.54 g/mol. Its IUPAC name is (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane.

Molecular Properties

Compound Name(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane
PubChem CID167697734
Molecular FormulaC27H38Cl2FN5O4
Molecular Weight587.54 g/mol
Exact Mass586.23
IUPAC Name(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane
SMILESCC(=O)c1cc(Cl)cc(N2CCOCC2)n1.CF.CN(C)/C=C/C(=O)c1cc(Cl)cc(N2CCOCC2)n1.[2H]C
InChIInChI=1S/C14H18ClN3O2.C11H13ClN2O2.CH3F.CH4/c1-17(2)4-3-13(19)12-9-11(15)10-14(16-12)18-5-7-20-8-6-18;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14;1-2;/h3-4,9-10H,5-8H2,1-2H3;6-7H,2-5H2,1H3;1H3;1H4/b4-3+;;;/i;;;1D
InChIKeyXXKWQXQEWUYORD-YVKPEPFBSA-N
XLogP4.83
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane?
The IUPAC name of (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane (CID 167697734) is (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane.
What is the SMILES notation for (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane?
The canonical SMILES for (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane is CC(=O)c1cc(Cl)cc(N2CCOCC2)n1.CF.CN(C)/C=C/C(=O)c1cc(Cl)cc(N2CCOCC2)n1.[2H]C.
What is the InChIKey of (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane?
The InChIKey is XXKWQXQEWUYORD-YVKPEPFBSA-N. The full InChI is InChI=1S/C14H18ClN3O2.C11H13ClN2O2.CH3F.CH4/c1-17(2)4-3-13(19)12-9-11(15)10-14(16-12)18-5-7-20-8-6-18;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14;1-2;/h3-4,9-10H,5-8H2,1-2H3;6-7H,2-5H2,1H3;1H3;1H4/b4-3+;;;/i;;;1D.
What are the key properties of (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane?
(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane has a molecular weight of 587.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;deuteriomethane;fluoromethane is sourced from PubChem (CID 167697734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).