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

C38H38ClF3N8O4 — CID 146544555

IUPAC(E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cc4cc(NC(=O)CC)cc(NC(=O)/C(C)=C(/N(N=C)c5ccc(OC)cc5)C(F)(F)F)c4)c(Cl)cc23)CC1
InChIInChI=1S/C38H38ClF3N8O4/c1-6-33(51)46-26-17-24(16-25-19-32-30(21-31(25)39)36(45-22-44-32)49-14-12-48(13-15-49)34(52)7-2)18-27(20-26)47-37(53)23(3)35(38(40,41)42)50(43-4)28-8-10-29(54-5)11-9-28/h7-11,17-22H,2,4,6,12-16H2,1,3,5H3,(H,46,51)(H,47,53)/b35-23+
InChIKeyGNDXDLCDXYAJCT-QCFMCPCVSA-N
MW763.22 g/mol
LogP6.96
Rot. Bonds12

About (E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide (PubChem CID 146544555) has the molecular formula C38H38ClF3N8O4 and a molecular weight of 763.22 g/mol. Its IUPAC name is (E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
PubChem CID146544555
Molecular FormulaC38H38ClF3N8O4
Molecular Weight763.22 g/mol
Exact Mass762.27
IUPAC Name(E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cc4cc(NC(=O)CC)cc(NC(=O)/C(C)=C(/N(N=C)c5ccc(OC)cc5)C(F)(F)F)c4)c(Cl)cc23)CC1
InChIInChI=1S/C38H38ClF3N8O4/c1-6-33(51)46-26-17-24(16-25-19-32-30(21-31(25)39)36(45-22-44-32)49-14-12-48(13-15-49)34(52)7-2)18-27(20-26)47-37(53)23(3)35(38(40,41)42)50(43-4)28-8-10-29(54-5)11-9-28/h7-11,17-22H,2,4,6,12-16H2,1,3,5H3,(H,46,51)(H,47,53)/b35-23+
InChIKeyGNDXDLCDXYAJCT-QCFMCPCVSA-N
XLogP6.96
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.22
LogP ≤ 56.96
H-Bond Donors ≤ 52
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-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide (CID 146544555) is (E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide is C=CC(=O)N1CCN(c2ncnc3cc(Cc4cc(NC(=O)CC)cc(NC(=O)/C(C)=C(/N(N=C)c5ccc(OC)cc5)C(F)(F)F)c4)c(Cl)cc23)CC1.
What is the InChIKey of (E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methyl]-5-(propanoylamino)phenyl]-4,4,4-trifluoro-3-(4-methoxy-N-(methylideneamino)anilino)-2-methylbut-2-enamide?
The InChIKey is GNDXDLCDXYAJCT-QCFMCPCVSA-N. The full InChI is InChI=1S/C38H38ClF3N8O4/c1-6-33(51)46-26-17-24(16-25-19-32-30(21-31(25)39)36(45-22-44-32)49-14-12-48(13-15-49)34(52)7-2)18-27(20-26)47-37(53)23(3)35(38(40,41)42)50(43-4)28-8-10-29(54-5)11-9-28/h7-11,17-22H,2,4,6,12-16H2,1,3,5H3,(H,46,51)(H,47,53)/b35-23+.
What are the key properties of (E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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 763.22 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-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 146544555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).