(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one

C46H38Cl2F4N8O4 — CID 161004274

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/c1ccccn1
InChIInChI=1S/C24H18ClFN4O2.C22H20ClF3N4O2/c1-32-23-13-22-19(11-15(23)10-18(31)7-5-16-4-2-3-9-27-16)24(29-14-28-22)30-17-6-8-21(26)20(25)12-17;1-30(2)7-3-4-15(31)8-13-9-16-19(11-20(13)32-22(25)26)27-12-28-21(16)29-14-5-6-18(24)17(23)10-14/h2-9,11-14H,10H2,1H3,(H,28,29,30);3-6,9-12,22H,7-8H2,1-2H3,(H,27,28,29)/b7-5+;4-3+
InChIKeyTWHJLOZIFOHMSN-RNYSJSBBSA-N
MW913.76 g/mol
LogP10.39
Rot. Bonds16

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one (PubChem CID 161004274) has the molecular formula C46H38Cl2F4N8O4 and a molecular weight of 913.76 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one
PubChem CID161004274
Molecular FormulaC46H38Cl2F4N8O4
Molecular Weight913.76 g/mol
Exact Mass912.23
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/c1ccccn1
InChIInChI=1S/C24H18ClFN4O2.C22H20ClF3N4O2/c1-32-23-13-22-19(11-15(23)10-18(31)7-5-16-4-2-3-9-27-16)24(29-14-28-22)30-17-6-8-21(26)20(25)12-17;1-30(2)7-3-4-15(31)8-13-9-16-19(11-20(13)32-22(25)26)27-12-28-21(16)29-14-5-6-18(24)17(23)10-14/h2-9,11-14H,10H2,1H3,(H,28,29,30);3-6,9-12,22H,7-8H2,1-2H3,(H,27,28,29)/b7-5+;4-3+
InChIKeyTWHJLOZIFOHMSN-RNYSJSBBSA-N
XLogP10.39
TPSA144.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.76
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one with MolForge

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Related Compounds

4-(((4-(3-Chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)-1-methylpiperidine-4-carboxamide
CID 11620055
(R)-1-((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)piperidine-2-carboxamide
CID 44410717
(S)-2-(1-((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)pyrrolidin-2-yl)acetamide
CID 44410959
1-((4-(3-Chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)-4-methylpiperazine-2-carboxamide
CID 44410960
4-(((4-(3-Chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)-1-isopropylpiperidine-4-carboxamide
CID 44411183
(R)-N-((4-(3-chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)-1-methylpiperidine-2-carboxamide
CID 44564308
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(morpholin-4-ylmethyl)quinazolin-4-amine
CID 122192382
[4-(3-Chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-morpholin-4-ylmethanone
CID 122192384
5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxypentanamide
CID 57721199
4-amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-fluoroisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272147
6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxyhexanamide
CID 57721258
4-[({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}methyl)(methyl)amino]-N,1-dimethylpiperidine-4-carboxamide
CID 11497012

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one (CID 161004274) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/c1ccccn1.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
The InChIKey is TWHJLOZIFOHMSN-RNYSJSBBSA-N. The full InChI is InChI=1S/C24H18ClFN4O2.C22H20ClF3N4O2/c1-32-23-13-22-19(11-15(23)10-18(31)7-5-16-4-2-3-9-27-16)24(29-14-28-22)30-17-6-8-21(26)20(25)12-17;1-30(2)7-3-4-15(31)8-13-9-16-19(11-20(13)32-22(25)26)27-12-28-21(16)29-14-5-6-18(24)17(23)10-14/h2-9,11-14H,10H2,1H3,(H,28,29,30);3-6,9-12,22H,7-8H2,1-2H3,(H,27,28,29)/b7-5+;4-3+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one has a molecular weight of 913.76 g/mol, XLogP of 10.39, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one is sourced from PubChem (CID 161004274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).