(E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide

C27H26ClF3N6O2 — CID 71720447

IUPAC(E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C27H26ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)/b7-4+
InChIKeyFXXJFJZPESCIJK-QPJJXVBHSA-N
MW558.99 g/mol
LogP5.87
Rot. Bonds10

About (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide

(E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide (PubChem CID 71720447) has the molecular formula C27H26ClF3N6O2 and a molecular weight of 558.99 g/mol. Its IUPAC name is (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide
PubChem CID71720447
Molecular FormulaC27H26ClF3N6O2
Molecular Weight558.99 g/mol
Exact Mass558.18
IUPAC Name(E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C27H26ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)/b7-4+
InChIKeyFXXJFJZPESCIJK-QPJJXVBHSA-N
XLogP5.87
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide (CID 71720447) is (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is FXXJFJZPESCIJK-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)/b7-4+.
What are the key properties of (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 558.99 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71720447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).