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

C36H46FN7O3 — CID 171094914

IUPACN'-[(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
SMILESC/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CC)c3c(C)ccc(N4CCN(C(=O)/C=C/CN(C)C)CC4)c3OC)cc2F)=CC1
InChIInChI=1S/C36H46FN7O3/c1-7-9-18-38-36(40-28-13-15-32(30(37)26-28)47-29-16-20-44(21-17-29)39-8-2)34-27(3)12-14-31(35(34)46-6)42-22-24-43(25-23-42)33(45)11-10-19-41(4)5/h8-18,20,26H,7,19,21-25H2,1-6H3,(H,38,40)/b11-10+,18-9+,39-8-
InChIKeyCYMGOGUDDNHGID-BPBLLXKFSA-N
MW643.81 g/mol
LogP5.79
Rot. Bonds12

About 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

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 (PubChem CID 171094914) has the molecular formula C36H46FN7O3 and a molecular weight of 643.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID171094914
Molecular FormulaC36H46FN7O3
Molecular Weight643.81 g/mol
Exact Mass643.36
IUPAC NameN'-[(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
SMILESC/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CC)c3c(C)ccc(N4CCN(C(=O)/C=C/CN(C)C)CC4)c3OC)cc2F)=CC1
InChIInChI=1S/C36H46FN7O3/c1-7-9-18-38-36(40-28-13-15-32(30(37)26-28)47-29-16-20-44(21-17-29)39-8-2)34-27(3)12-14-31(35(34)46-6)42-22-24-43(25-23-42)33(45)11-10-19-41(4)5/h8-18,20,26H,7,19,21-25H2,1-6H3,(H,38,40)/b11-10+,18-9+,39-8-
InChIKeyCYMGOGUDDNHGID-BPBLLXKFSA-N
XLogP5.79
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CC)c3c(C)ccc(N4CCN(C(=O)/C=C/CN(C)C)CC4)c3OC)cc2F)=CC1.
What is the InChIKey of 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?
The InChIKey is CYMGOGUDDNHGID-BPBLLXKFSA-N. The full InChI is InChI=1S/C36H46FN7O3/c1-7-9-18-38-36(40-28-13-15-32(30(37)26-28)47-29-16-20-44(21-17-29)39-8-2)34-27(3)12-14-31(35(34)46-6)42-22-24-43(25-23-42)33(45)11-10-19-41(4)5/h8-18,20,26H,7,19,21-25H2,1-6H3,(H,38,40)/b11-10+,18-9+,39-8-.
What are the key properties of 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?
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 has a molecular weight of 643.81 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171094914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).