(E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide

C28H38N6O3 — CID 130425629

IUPAC(E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(N3CCOCC3)c(=O)n(C)c2)c1)N(C)CCNC
InChIInChI=1S/C28H38N6O3/c1-7-21(17-26(30-4)32(5)11-10-29-3)27(35)31-23-9-8-20(2)24(18-23)22-16-25(28(36)33(6)19-22)34-12-14-37-15-13-34/h7-9,16-19,29H,4,10-15H2,1-3,5-6H3,(H,31,35)/b21-7+,26-17+
InChIKeyJEAVWYRUOXCXRJ-VOGAMGNBSA-N
MW506.65 g/mol
LogP2.78
Rot. Bonds10

About (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide

(E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide (PubChem CID 130425629) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide
PubChem CID130425629
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name(E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(N3CCOCC3)c(=O)n(C)c2)c1)N(C)CCNC
InChIInChI=1S/C28H38N6O3/c1-7-21(17-26(30-4)32(5)11-10-29-3)27(35)31-23-9-8-20(2)24(18-23)22-16-25(28(36)33(6)19-22)34-12-14-37-15-13-34/h7-9,16-19,29H,4,10-15H2,1-3,5-6H3,(H,31,35)/b21-7+,26-17+
InChIKeyJEAVWYRUOXCXRJ-VOGAMGNBSA-N
XLogP2.78
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 90461181
2-[ethyl(methyl)amino]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide
CID 90461059
3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90407957
5-(2,5-dimethylphenyl)-1-methyl-3-morpholin-4-ylpyridin-2-one
CID 123391037
4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456400
2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid
CID 90456253
(Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide
CID 138714222
(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide
CID 130178662
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897
(E,2E)-N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-fluoro-4,5-dimethyl-2-[(methylideneamino)methylidene]hex-3-enamide
CID 139435426
5-[5-(dimethylamino)-2-fluorophenyl]-1-methyl-3-morpholin-4-ylpyridin-2-one
CID 134379343
3-(aminomethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide;2-tert-butyl-N-[4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)phenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)phenyl]pyridine-4-carboxamide;3-(hydroxymethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide;3-(methylaminomethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 159857841

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide?
The IUPAC name of (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide (CID 130425629) is (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide is C=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(N3CCOCC3)c(=O)n(C)c2)c1)N(C)CCNC.
What is the InChIKey of (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide?
The InChIKey is JEAVWYRUOXCXRJ-VOGAMGNBSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-7-21(17-26(30-4)32(5)11-10-29-3)27(35)31-23-9-8-20(2)24(18-23)22-16-25(28(36)33(6)19-22)34-12-14-37-15-13-34/h7-9,16-19,29H,4,10-15H2,1-3,5-6H3,(H,31,35)/b21-7+,26-17+.
What are the key properties of (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide?
(E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide has a molecular weight of 506.65 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-2-(methylideneamino)-2-[methyl-[2-(methylamino)ethyl]amino]ethenyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]but-2-enamide is sourced from PubChem (CID 130425629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).