(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

C37H47FN8O3 — CID 171094533

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
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
InChIInChI=1S/C37H47FN8O3/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/h10-15,17,22-25H,5,9,16,18-21H2,1-4,6-8H3,(H,39,40,42)/b14-12+,30-10+,32-13-,36-35-,41-11-
InChIKeyCIVICYYDNHFEBX-DCIWITBDSA-N
MW670.83 g/mol
LogP4.39
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

(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 (PubChem CID 171094533) has the molecular formula C37H47FN8O3 and a molecular weight of 670.83 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.

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
PubChem CID171094533
Molecular FormulaC37H47FN8O3
Molecular Weight670.83 g/mol
Exact Mass670.38
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
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
InChIInChI=1S/C37H47FN8O3/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/h10-15,17,22-25H,5,9,16,18-21H2,1-4,6-8H3,(H,39,40,42)/b14-12+,30-10+,32-13-,36-35-,41-11-
InChIKeyCIVICYYDNHFEBX-DCIWITBDSA-N
XLogP4.39
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.83
LogP ≤ 54.39
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 with MolForge

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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?
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 (CID 171094533) 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.
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?
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 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.
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?
The InChIKey is CIVICYYDNHFEBX-DCIWITBDSA-N. The full InChI is InChI=1S/C37H47FN8O3/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/h10-15,17,22-25H,5,9,16,18-21H2,1-4,6-8H3,(H,39,40,42)/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?
(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 has a molecular weight of 670.83 g/mol, XLogP of 4.39, 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 is sourced from PubChem (CID 171094533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).