(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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

C38H46F2N8O3 — CID 171094770

IUPAC(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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
SMILESC/C=N\N1C=CC(Oc2cc(F)c(Nc3ncnc(=C/C)/c3=C3/OCC4CN(C(=O)/C=C/CN(C)C)CCN4/C3=C\CC)cc2F)=C/C1=C\CC
InChIInChI=1S/C38H46F2N8O3/c1-7-12-26-20-28(15-17-48(26)43-10-4)51-34-22-29(39)32(21-30(34)40)44-38-36(31(9-3)41-25-42-38)37-33(13-8-2)47-19-18-46(23-27(47)24-50-37)35(49)14-11-16-45(5)6/h9-15,17,20-22,25,27H,7-8,16,18-19,23-24H2,1-6H3,(H,41,42,44)/b14-11+,26-12+,31-9+,33-13-,37-36-,43-10-
InChIKeyXYPVRDPRBBKPKB-HLTQPNPKSA-N
MW700.84 g/mol
LogP4.75
Rot. Bonds10

About (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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

(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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 (PubChem CID 171094770) has the molecular formula C38H46F2N8O3 and a molecular weight of 700.84 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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
PubChem CID171094770
Molecular FormulaC38H46F2N8O3
Molecular Weight700.84 g/mol
Exact Mass700.37
IUPAC Name(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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
SMILESC/C=N\N1C=CC(Oc2cc(F)c(Nc3ncnc(=C/C)/c3=C3/OCC4CN(C(=O)/C=C/CN(C)C)CCN4/C3=C\CC)cc2F)=C/C1=C\CC
InChIInChI=1S/C38H46F2N8O3/c1-7-12-26-20-28(15-17-48(26)43-10-4)51-34-22-29(39)32(21-30(34)40)44-38-36(31(9-3)41-25-42-38)37-33(13-8-2)47-19-18-46(23-27(47)24-50-37)35(49)14-11-16-45(5)6/h9-15,17,20-22,25,27H,7-8,16,18-19,23-24H2,1-6H3,(H,41,42,44)/b14-11+,26-12+,31-9+,33-13-,37-36-,43-10-
InChIKeyXYPVRDPRBBKPKB-HLTQPNPKSA-N
XLogP4.75
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.84
LogP ≤ 54.75
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-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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?
The IUPAC name of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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 171094770) is (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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 is C/C=N\N1C=CC(Oc2cc(F)c(Nc3ncnc(=C/C)/c3=C3/OCC4CN(C(=O)/C=C/CN(C)C)CCN4/C3=C\CC)cc2F)=C/C1=C\CC.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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?
The InChIKey is XYPVRDPRBBKPKB-HLTQPNPKSA-N. The full InChI is InChI=1S/C38H46F2N8O3/c1-7-12-26-20-28(15-17-48(26)43-10-4)51-34-22-29(39)32(21-30(34)40)44-38-36(31(9-3)41-25-42-38)37-33(13-8-2)47-19-18-46(23-27(47)24-50-37)35(49)14-11-16-45(5)6/h9-15,17,20-22,25,27H,7-8,16,18-19,23-24H2,1-6H3,(H,41,42,44)/b14-11+,26-12+,31-9+,33-13-,37-36-,43-10-.
What are the key properties of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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?
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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 has a molecular weight of 700.84 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluoroanilino]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 is sourced from PubChem (CID 171094770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).