(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

C25H26ClFN4O3 — CID 58300537

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C25H26ClFN4O3/c1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30)/b4-3+/t19-/m0/s1
InChIKeyYITIQKKTELXLAV-RTLBZRNLSA-N
MW484.96 g/mol
LogP4.56
Rot. Bonds9

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 58300537) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
PubChem CID58300537
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C25H26ClFN4O3/c1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30)/b4-3+/t19-/m0/s1
InChIKeyYITIQKKTELXLAV-RTLBZRNLSA-N
XLogP4.56
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Afatinib
CID 10184653
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazolin-4-amine
CID 5329015
1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 25126751
Afatinib, (R)-
CID 10163178
(S)-2-(((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(isopropyl)amino)propanamide
CID 44410949
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide
CID 71244639
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71513157
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71514054
(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
Synthesis of (E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(2-propoxyethoxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 118900244
Synthesis of (E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(2-isopropoxyethoxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 118900245
N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 118900264

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (CID 58300537) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The InChIKey is YITIQKKTELXLAV-RTLBZRNLSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30)/b4-3+/t19-/m0/s1.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 484.96 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 58300537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).