(E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide

C37H45FN10O3 — CID 126513621

IUPAC(E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCN4CCOCC4)CC3)ccc2n1)N1CCOCC1
InChIInChI=1S/C37H45FN10O3/c1-3-27(24-34(39-2)46-18-22-51-23-19-46)37(49)42-32-25-48-33(41-32)9-8-31(43-48)36-35(28-4-6-29(38)7-5-28)40-26-47(36)30-10-12-44(13-11-30)14-15-45-16-20-50-21-17-45/h3-9,24-26,30H,2,10-23H2,1H3,(H,42,49)/b27-3+,34-24+
InChIKeyGOPBDNFBECGHFW-ZSVAIGSPSA-N
MW696.83 g/mol
LogP4.13
Rot. Bonds11

About (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide

(E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide (PubChem CID 126513621) has the molecular formula C37H45FN10O3 and a molecular weight of 696.83 g/mol. Its IUPAC name is (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide
PubChem CID126513621
Molecular FormulaC37H45FN10O3
Molecular Weight696.83 g/mol
Exact Mass696.37
IUPAC Name(E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCN4CCOCC4)CC3)ccc2n1)N1CCOCC1
InChIInChI=1S/C37H45FN10O3/c1-3-27(24-34(39-2)46-18-22-51-23-19-46)37(49)42-32-25-48-33(41-32)9-8-31(43-48)36-35(28-4-6-29(38)7-5-28)40-26-47(36)30-10-12-44(13-11-30)14-15-45-16-20-50-21-17-45/h3-9,24-26,30H,2,10-23H2,1H3,(H,42,49)/b27-3+,34-24+
InChIKeyGOPBDNFBECGHFW-ZSVAIGSPSA-N
XLogP4.13
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide?
The IUPAC name of (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide (CID 126513621) is (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide?
The canonical SMILES for (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide is C=N/C(=C\C(=C/C)C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCN4CCOCC4)CC3)ccc2n1)N1CCOCC1.
What is the InChIKey of (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide?
The InChIKey is GOPBDNFBECGHFW-ZSVAIGSPSA-N. The full InChI is InChI=1S/C37H45FN10O3/c1-3-27(24-34(39-2)46-18-22-51-23-19-46)37(49)42-32-25-48-33(41-32)9-8-31(43-48)36-35(28-4-6-29(38)7-5-28)40-26-47(36)30-10-12-44(13-11-30)14-15-45-16-20-50-21-17-45/h3-9,24-26,30H,2,10-23H2,1H3,(H,42,49)/b27-3+,34-24+.
What are the key properties of (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide?
(E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide has a molecular weight of 696.83 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[(Z)-2-(methylideneamino)-2-morpholin-4-ylethenyl]but-2-enamide is sourced from PubChem (CID 126513621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).