(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one

C35H44N7O3+ — CID 171094561

IUPAC(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one
SMILESC/C=c1/ncnc(Nc2ccc(OC3=CCN(C)C=C3)c(C)c2)/c1=C1\OCC2=[N+](CCN(C(=O)/C=C/CN(C)C)C2)\C1=C/CC
InChIInChI=1S/C35H44N7O3/c1-7-10-30-34(44-23-27-22-41(19-20-42(27)30)32(43)11-9-16-39(4)5)33-29(8-2)36-24-37-35(33)38-26-12-13-31(25(3)21-26)45-28-14-17-40(6)18-15-28/h8-15,17,21,24H,7,16,18-20,22-23H2,1-6H3,(H,36,37,38)/q+1/b11-9+,29-8+,30-10-,34-33-
InChIKeyXMZAWSRKFLBBBI-CIHHZJGOSA-N
MW610.78 g/mol
LogP2.90
Rot. Bonds8

About (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one (PubChem CID 171094561) has the molecular formula C35H44N7O3+ and a molecular weight of 610.78 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one
PubChem CID171094561
Molecular FormulaC35H44N7O3+
Molecular Weight610.78 g/mol
Exact Mass610.35
IUPAC Name(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one
SMILESC/C=c1/ncnc(Nc2ccc(OC3=CCN(C)C=C3)c(C)c2)/c1=C1\OCC2=[N+](CCN(C(=O)/C=C/CN(C)C)C2)\C1=C/CC
InChIInChI=1S/C35H44N7O3/c1-7-10-30-34(44-23-27-22-41(19-20-42(27)30)32(43)11-9-16-39(4)5)33-29(8-2)36-24-37-35(33)38-26-12-13-31(25(3)21-26)45-28-14-17-40(6)18-15-28/h8-15,17,21,24H,7,16,18-20,22-23H2,1-6H3,(H,36,37,38)/q+1/b11-9+,29-8+,30-10-,34-33-
InChIKeyXMZAWSRKFLBBBI-CIHHZJGOSA-N
XLogP2.90
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
CID 171095631
(E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one
CID 167459227
(E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 167459297
(E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane
CID 170967237
4-(dimethylamino)-1-[3-(4-fluoro-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 66877500
(E)-4-(dimethylamino)-1-[4-[(Z,1Z)-1-[(4E)-4-ethylidene-6-[4-[[1-[(Z)-ethylideneamino]-2-methylidene-4-pyridinyl]oxy]-2-fluoro-5-methylanilino]pyrimidin-5-ylidene]-1-methoxypent-2-en-2-yl]piperazin-1-yl]but-2-en-1-one;ethane;propane
CID 171094532
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 170966854
(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one
CID 171094707
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]azetidin-1-yl]but-2-en-1-one
CID 170966837
N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide
CID 171094944
(E)-4-(diethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 167459094
N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine
CID 171094443

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one (CID 171094561) is (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one is C/C=c1/ncnc(Nc2ccc(OC3=CCN(C)C=C3)c(C)c2)/c1=C1\OCC2=[N+](CCN(C(=O)/C=C/CN(C)C)C2)\C1=C/CC.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one?
The InChIKey is XMZAWSRKFLBBBI-CIHHZJGOSA-N. The full InChI is InChI=1S/C35H44N7O3/c1-7-10-30-34(44-23-27-22-41(19-20-42(27)30)32(43)11-9-16-39(4)5)33-29(8-2)36-24-37-35(33)38-26-12-13-31(25(3)21-26)45-28-14-17-40(6)18-15-28/h8-15,17,21,24H,7,16,18-20,22-23H2,1-6H3,(H,36,37,38)/q+1/b11-9+,29-8+,30-10-,34-33-.
What are the key properties of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one has a molecular weight of 610.78 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[(1-methyl-2H-pyridin-4-yl)oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]but-2-en-1-one is sourced from PubChem (CID 171094561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).