(E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide

C35H36ClF3N8O3 — CID 146544260

IUPAC(E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
SMILESC=NN(/C(=C(\C)C(=O)Nc1cc(Cc2cc3ncnc(N4CCNCC4)c3cc2Cl)cc(NC(=O)CC)c1)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C35H36ClF3N8O3/c1-5-31(48)44-24-15-22(14-23-17-30-28(19-29(23)36)33(43-20-42-30)46-12-10-41-11-13-46)16-25(18-24)45-34(49)21(2)32(35(37,38)39)47(40-3)26-6-8-27(50-4)9-7-26/h6-9,15-20,41H,3,5,10-14H2,1-2,4H3,(H,44,48)(H,45,49)/b32-21+
InChIKeyHLQHZBZKFDKUAU-RUMWWMSVSA-N
MW709.17 g/mol
LogP6.54
Rot. Bonds11

About (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide

(E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide (PubChem CID 146544260) has the molecular formula C35H36ClF3N8O3 and a molecular weight of 709.17 g/mol. Its IUPAC name is (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
PubChem CID146544260
Molecular FormulaC35H36ClF3N8O3
Molecular Weight709.17 g/mol
Exact Mass708.26
IUPAC Name(E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
SMILESC=NN(/C(=C(\C)C(=O)Nc1cc(Cc2cc3ncnc(N4CCNCC4)c3cc2Cl)cc(NC(=O)CC)c1)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C35H36ClF3N8O3/c1-5-31(48)44-24-15-22(14-23-17-30-28(19-29(23)36)33(43-20-42-30)46-12-10-41-11-13-46)16-25(18-24)45-34(49)21(2)32(35(37,38)39)47(40-3)26-6-8-27(50-4)9-7-26/h6-9,15-20,41H,3,5,10-14H2,1-2,4H3,(H,44,48)(H,45,49)/b32-21+
InChIKeyHLQHZBZKFDKUAU-RUMWWMSVSA-N
XLogP6.54
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.17
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide (CID 146544260) is (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide is C=NN(/C(=C(\C)C(=O)Nc1cc(Cc2cc3ncnc(N4CCNCC4)c3cc2Cl)cc(NC(=O)CC)c1)C(F)(F)F)c1ccc(OC)cc1.
What is the InChIKey of (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide?
The InChIKey is HLQHZBZKFDKUAU-RUMWWMSVSA-N. The full InChI is InChI=1S/C35H36ClF3N8O3/c1-5-31(48)44-24-15-22(14-23-17-30-28(19-29(23)36)33(43-20-42-30)46-12-10-41-11-13-46)16-25(18-24)45-34(49)21(2)32(35(37,38)39)47(40-3)26-6-8-27(50-4)9-7-26/h6-9,15-20,41H,3,5,10-14H2,1-2,4H3,(H,44,48)(H,45,49)/b32-21+.
What are the key properties of (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide?
(E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide has a molecular weight of 709.17 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(6-chloro-4-piperazin-1-ylquinazolin-7-yl)methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide is sourced from PubChem (CID 146544260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).