(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide

C25H24F3N5O3 — CID 130205844

IUPAC(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(F)F)c(N(C(=O)/C=C/C)N(C)C)cc23)c1F
InChIInChI=1S/C25H24F3N5O3/c1-5-8-22(34)33(32(3)4)20-13-17-19(14-21(20)35-11-12-36-25(27)28)29-15-30-24(17)31-18-10-7-9-16(6-2)23(18)26/h2,5,7-10,13-15,25H,11-12H2,1,3-4H3,(H,29,30,31)/b8-5+
InChIKeyMTEZSFSHYFWTTI-VMPITWQZSA-N
MW499.49 g/mol
LogP4.50
Rot. Bonds10

About (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide

(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide (PubChem CID 130205844) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide.

Molecular Properties

Compound Name(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide
PubChem CID130205844
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(F)F)c(N(C(=O)/C=C/C)N(C)C)cc23)c1F
InChIInChI=1S/C25H24F3N5O3/c1-5-8-22(34)33(32(3)4)20-13-17-19(14-21(20)35-11-12-36-25(27)28)29-15-30-24(17)31-18-10-7-9-16(6-2)23(18)26/h2,5,7-10,13-15,25H,11-12H2,1,3-4H3,(H,29,30,31)/b8-5+
InChIKeyMTEZSFSHYFWTTI-VMPITWQZSA-N
XLogP4.50
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205532
4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
CID 145347225
(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
CID 130205671
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
CID 122446160
(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide
CID 145347200
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
N-(3-chlorophenyl)-6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-amine
CID 122485483
(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205675
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(2,6-difluoro-4-methylphenyl)quinazolin-4-amine
CID 134271519
6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 174175225

Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide?
The IUPAC name of (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide (CID 130205844) is (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide.
What is the SMILES notation for (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide?
The canonical SMILES for (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide is C#Cc1cccc(Nc2ncnc3cc(OCCOC(F)F)c(N(C(=O)/C=C/C)N(C)C)cc23)c1F.
What is the InChIKey of (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide?
The InChIKey is MTEZSFSHYFWTTI-VMPITWQZSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-5-8-22(34)33(32(3)4)20-13-17-19(14-21(20)35-11-12-36-25(27)28)29-15-30-24(17)31-18-10-7-9-16(6-2)23(18)26/h2,5,7-10,13-15,25H,11-12H2,1,3-4H3,(H,29,30,31)/b8-5+.
What are the key properties of (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide?
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide has a molecular weight of 499.49 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide is sourced from PubChem (CID 130205844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).