(E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide

C28H21ClF3N7O2 — CID 162642986

IUPAC(E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(Cn2cnc3c(Nc4cccc(OC(F)(F)F)c4)nc(Cl)nc32)cc1
InChIInChI=1S/C28H21ClF3N7O2/c29-27-37-25(35-19-4-3-5-20(14-19)41-28(30,31)32)24-26(38-27)39(16-34-24)15-18-10-8-17(9-11-18)12-13-23(40)36-22-7-2-1-6-21(22)33/h1-14,16H,15,33H2,(H,36,40)(H,35,37,38)/b13-12+
InChIKeyHTRBFQWGVGOUCA-OUKQBFOZSA-N
MW579.97 g/mol
LogP6.40
Rot. Bonds8

About (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide (PubChem CID 162642986) has the molecular formula C28H21ClF3N7O2 and a molecular weight of 579.97 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide
PubChem CID162642986
Molecular FormulaC28H21ClF3N7O2
Molecular Weight579.97 g/mol
Exact Mass579.14
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(Cn2cnc3c(Nc4cccc(OC(F)(F)F)c4)nc(Cl)nc32)cc1
InChIInChI=1S/C28H21ClF3N7O2/c29-27-37-25(35-19-4-3-5-20(14-19)41-28(30,31)32)24-26(38-27)39(16-34-24)15-18-10-8-17(9-11-18)12-13-23(40)36-22-7-2-1-6-21(22)33/h1-14,16H,15,33H2,(H,36,40)(H,35,37,38)/b13-12+
InChIKeyHTRBFQWGVGOUCA-OUKQBFOZSA-N
XLogP6.40
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.97
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide (CID 162642986) is (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(Cn2cnc3c(Nc4cccc(OC(F)(F)F)c4)nc(Cl)nc32)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is HTRBFQWGVGOUCA-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H21ClF3N7O2/c29-27-37-25(35-19-4-3-5-20(14-19)41-28(30,31)32)24-26(38-27)39(16-34-24)15-18-10-8-17(9-11-18)12-13-23(40)36-22-7-2-1-6-21(22)33/h1-14,16H,15,33H2,(H,36,40)(H,35,37,38)/b13-12+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 579.97 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[[2-chloro-6-[3-(trifluoromethoxy)anilino]purin-9-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162642986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).