(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

C42H61FN8O3 — CID 171094532

IUPAC(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
SMILESC=C1C=C(Oc2cc(F)c(Nc3ncnc(=C/C)/c3=C(OC)\C(=C\CC)N3CCN(C(=O)/C=C/CN(C)C)CC3)cc2C)C=CN1/N=C\C.CC.CCC
InChIInChI=1S/C37H47FN8O3.C3H8.C2H6/c1-9-13-32(44-18-20-45(21-19-44)34(47)14-12-16-43(6)7)36(48-8)35-30(10-2)39-25-40-37(35)42-31-22-26(4)33(24-29(31)38)49-28-15-17-46(41-11-3)27(5)23-28;1-3-2;1-2/h10-15,17,22-25H,5,9,16,18-21H2,1-4,6-8H3,(H,39,40,42);3H2,1-2H3;1-2H3/b14-12+,30-10+,32-13-,36-35-,41-11-;;
InChIKeyASGRYUSJPFEOAJ-ZQZAMURFSA-N
MW745.00 g/mol
LogP6.83
Rot. Bonds12

About (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

(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 (PubChem CID 171094532) has the molecular formula C42H61FN8O3 and a molecular weight of 745.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171094532
Molecular FormulaC42H61FN8O3
Molecular Weight745.00 g/mol
Exact Mass744.49
IUPAC Name(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
SMILESC=C1C=C(Oc2cc(F)c(Nc3ncnc(=C/C)/c3=C(OC)\C(=C\CC)N3CCN(C(=O)/C=C/CN(C)C)CC3)cc2C)C=CN1/N=C\C.CC.CCC
InChIInChI=1S/C37H47FN8O3.C3H8.C2H6/c1-9-13-32(44-18-20-45(21-19-44)34(47)14-12-16-43(6)7)36(48-8)35-30(10-2)39-25-40-37(35)42-31-22-26(4)33(24-29(31)38)49-28-15-17-46(41-11-3)27(5)23-28;1-3-2;1-2/h10-15,17,22-25H,5,9,16,18-21H2,1-4,6-8H3,(H,39,40,42);3H2,1-2H3;1-2H3/b14-12+,30-10+,32-13-,36-35-,41-11-;;
InChIKeyASGRYUSJPFEOAJ-ZQZAMURFSA-N
XLogP6.83
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.00
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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
N'-[(E)-but-1-enyl]-3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-2-methoxy-6-methylbenzenecarboximidamide
CID 171094914
(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide
CID 171094981
(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one
CID 171095585
(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
1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one
CID 66877967
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)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
1-[(2S)-4-[4-[3-(difluoromethyl)-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(6S)-4-[4-[3-(difluoromethyl)-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one;1-[(6S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(6S)-4-[4-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-3-(trifluoromethyl)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 167554146
(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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C=C(Oc2cc(F)c(Nc3ncnc(=C/C)/c3=C(OC)\C(=C\CC)N3CCN(C(=O)/C=C/CN(C)C)CC3)cc2C)C=CN1/N=C\C.CC.CCC.
What is the InChIKey of (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?
The InChIKey is ASGRYUSJPFEOAJ-ZQZAMURFSA-N. The full InChI is InChI=1S/C37H47FN8O3.C3H8.C2H6/c1-9-13-32(44-18-20-45(21-19-44)34(47)14-12-16-43(6)7)36(48-8)35-30(10-2)39-25-40-37(35)42-31-22-26(4)33(24-29(31)38)49-28-15-17-46(41-11-3)27(5)23-28;1-3-2;1-2/h10-15,17,22-25H,5,9,16,18-21H2,1-4,6-8H3,(H,39,40,42);3H2,1-2H3;1-2H3/b14-12+,30-10+,32-13-,36-35-,41-11-;;.
What are the key properties of (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?
(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 has a molecular weight of 745.00 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171094532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).