(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

C27H30FN5O2 — CID 139435426

IUPAC(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
SMILESC=N/C=C(\C=C(/C)C(C)(C)F)C(=O)Nc1ccc(C)c(-c2cnc(N3CCOCC3)c(C#N)c2)c1
InChIInChI=1S/C27H30FN5O2/c1-18-6-7-23(32-26(34)22(16-30-5)12-19(2)27(3,4)28)14-24(18)21-13-20(15-29)25(31-17-21)33-8-10-35-11-9-33/h6-7,12-14,16-17H,5,8-11H2,1-4H3,(H,32,34)/b19-12+,22-16+
InChIKeyKOXGIQUQTNOIHB-HXGVYNGWSA-N
MW475.57 g/mol
LogP4.98
Rot. Bonds7

About (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

(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 (PubChem CID 139435426) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139435426
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name(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
SMILESC=N/C=C(\C=C(/C)C(C)(C)F)C(=O)Nc1ccc(C)c(-c2cnc(N3CCOCC3)c(C#N)c2)c1
InChIInChI=1S/C27H30FN5O2/c1-18-6-7-23(32-26(34)22(16-30-5)12-19(2)27(3,4)28)14-24(18)21-13-20(15-29)25(31-17-21)33-8-10-35-11-9-33/h6-7,12-14,16-17H,5,8-11H2,1-4H3,(H,32,34)/b19-12+,22-16+
InChIKeyKOXGIQUQTNOIHB-HXGVYNGWSA-N
XLogP4.98
TPSA90.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (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 with MolForge

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Related Compounds

(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide
CID 155216219
N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-methylsulfonylbenzamide
CID 130405118
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
CID 155216212
N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 130404989
(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide
CID 139435435
(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
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
6-(2-cyanopropan-2-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridazine-4-carboxamide
CID 163513744
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide
CID 155216151
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=N/C=C(\C=C(/C)C(C)(C)F)C(=O)Nc1ccc(C)c(-c2cnc(N3CCOCC3)c(C#N)c2)c1.
What is the InChIKey of (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?
The InChIKey is KOXGIQUQTNOIHB-HXGVYNGWSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-18-6-7-23(32-26(34)22(16-30-5)12-19(2)27(3,4)28)14-24(18)21-13-20(15-29)25(31-17-21)33-8-10-35-11-9-33/h6-7,12-14,16-17H,5,8-11H2,1-4H3,(H,32,34)/b19-12+,22-16+.
What are the key properties of (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?
(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 has a molecular weight of 475.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139435426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).