(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide

C27H36N6O2 — CID 130178662

IUPAC(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(N3CCOCC3)nc(N(C)C)n2)c1)C(C)C
InChIInChI=1S/C27H36N6O2/c1-8-20(15-23(28-5)18(2)3)26(34)29-21-10-9-19(4)22(16-21)24-17-25(31-27(30-24)32(6)7)33-11-13-35-14-12-33/h8-10,15-18H,5,11-14H2,1-4,6-7H3,(H,29,34)/b20-8+,23-15-
InChIKeyGFMSPCIYTOKUFE-QJFYEECESA-N
MW476.63 g/mol
LogP4.48
Rot. Bonds8

About (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide

(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide (PubChem CID 130178662) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide
PubChem CID130178662
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(N3CCOCC3)nc(N(C)C)n2)c1)C(C)C
InChIInChI=1S/C27H36N6O2/c1-8-20(15-23(28-5)18(2)3)26(34)29-21-10-9-19(4)22(16-21)24-17-25(31-27(30-24)32(6)7)33-11-13-35-14-12-33/h8-10,15-18H,5,11-14H2,1-4,6-7H3,(H,29,34)/b20-8+,23-15-
InChIKeyGFMSPCIYTOKUFE-QJFYEECESA-N
XLogP4.48
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(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
(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
(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
2-(2-cyanopropan-2-yl)-N-[3-[2-[[(2S)-2-hydroxypropyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90462501
(2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide
CID 134379493
N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803148
N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide
CID 162764866
(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
1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide
CID 168929179
2-(2-cyanopropan-2-yl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90463027
2-ethyl-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)butanamide
CID 46364051
1-(3-fluoro-4-methylphenyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)urea
CID 46288477

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide?
The IUPAC name of (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) is (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide.
What is the SMILES notation for (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide?
The canonical SMILES for (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide is C=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(N3CCOCC3)nc(N(C)C)n2)c1)C(C)C.
What is the InChIKey of (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide?
The InChIKey is GFMSPCIYTOKUFE-QJFYEECESA-N. The full InChI is InChI=1S/C27H36N6O2/c1-8-20(15-23(28-5)18(2)3)26(34)29-21-10-9-19(4)22(16-21)24-17-25(31-27(30-24)32(6)7)33-11-13-35-14-12-33/h8-10,15-18H,5,11-14H2,1-4,6-7H3,(H,29,34)/b20-8+,23-15-.
What are the key properties of (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide?
(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide has a molecular weight of 476.63 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide is sourced from PubChem (CID 130178662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).