(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide

C26H26ClF2N5O4 — CID 90282624

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C\CN1CCOCC1
InChIInChI=1S/C26H26ClF2N5O4/c27-19-11-16(1-2-20(19)28)32-25-18-12-23(33-26(35)21(29)3-5-34-6-9-36-10-7-34)24(13-22(18)30-15-31-25)38-17-4-8-37-14-17/h1-3,11-13,15,17H,4-10,14H2,(H,33,35)(H,30,31,32)/b21-3+/t17-/m0/s1
InChIKeyUNTXLEZCEUSPFP-RAFOXNIDSA-N
MW545.97 g/mol
LogP4.46
Rot. Bonds8

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide (PubChem CID 90282624) has the molecular formula C26H26ClF2N5O4 and a molecular weight of 545.97 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide
PubChem CID90282624
Molecular FormulaC26H26ClF2N5O4
Molecular Weight545.97 g/mol
Exact Mass545.16
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C\CN1CCOCC1
InChIInChI=1S/C26H26ClF2N5O4/c27-19-11-16(1-2-20(19)28)32-25-18-12-23(33-26(35)21(29)3-5-34-6-9-36-10-7-34)24(13-22(18)30-15-31-25)38-17-4-8-37-14-17/h1-3,11-13,15,17H,4-10,14H2,(H,33,35)(H,30,31,32)/b21-3+/t17-/m0/s1
InChIKeyUNTXLEZCEUSPFP-RAFOXNIDSA-N
XLogP4.46
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide (CID 90282624) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C\CN1CCOCC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
The InChIKey is UNTXLEZCEUSPFP-RAFOXNIDSA-N. The full InChI is InChI=1S/C26H26ClF2N5O4/c27-19-11-16(1-2-20(19)28)32-25-18-12-23(33-26(35)21(29)3-5-34-6-9-36-10-7-34)24(13-22(18)30-15-31-25)38-17-4-8-37-14-17/h1-3,11-13,15,17H,4-10,14H2,(H,33,35)(H,30,31,32)/b21-3+/t17-/m0/s1.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide has a molecular weight of 545.97 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 90282624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).