(E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide

C30H31F2N5O3 — CID 163793338

IUPAC(E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(C)c3)c2cc1NC(=O)/C(F)=C(/C)CN(C)C
InChIInChI=1S/C30H31F2N5O3/c1-18-11-22(9-10-26(18)40-16-20-7-6-8-21(31)12-20)35-29-23-13-25(27(39-5)14-24(23)33-17-34-29)36-30(38)28(32)19(2)15-37(3)4/h6-14,17H,15-16H2,1-5H3,(H,36,38)(H,33,34,35)/b28-19+
InChIKeyMYSDCGDGCDJWTF-TURZUDJPSA-N
MW547.61 g/mol
LogP6.15
Rot. Bonds10

About (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide

(E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide (PubChem CID 163793338) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide
PubChem CID163793338
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name(E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(C)c3)c2cc1NC(=O)/C(F)=C(/C)CN(C)C
InChIInChI=1S/C30H31F2N5O3/c1-18-11-22(9-10-26(18)40-16-20-7-6-8-21(31)12-20)35-29-23-13-25(27(39-5)14-24(23)33-17-34-29)36-30(38)28(32)19(2)15-37(3)4/h6-14,17H,15-16H2,1-5H3,(H,36,38)(H,33,34,35)/b28-19+
InChIKeyMYSDCGDGCDJWTF-TURZUDJPSA-N
XLogP6.15
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]-N-hydroxyfuran-2-carboxamide
CID 143805213
2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide
CID 77269267
(6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 66634414
N,N-diethyl-2-[3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]pyrrol-1-yl]acetamide
CID 143748772
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone
CID 89367136
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
CID 66556963
5-[3-(dimethylamino)propyl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 90757125
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate
CID 89367137
(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
CID 122191935
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 67962595

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide (CID 163793338) is (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(C)c3)c2cc1NC(=O)/C(F)=C(/C)CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide?
The InChIKey is MYSDCGDGCDJWTF-TURZUDJPSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-18-11-22(9-10-26(18)40-16-20-7-6-8-21(31)12-20)35-29-23-13-25(27(39-5)14-24(23)33-17-34-29)36-30(38)28(32)19(2)15-37(3)4/h6-14,17H,15-16H2,1-5H3,(H,36,38)(H,33,34,35)/b28-19+.
What are the key properties of (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide?
(E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide has a molecular weight of 547.61 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 163793338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).