tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate

C27H30BrFN6O5 — CID 91087566

IUPACtert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H30BrFN6O5/c1-6-23(36)33-21-12-17-20(31-15-32-25(17)34-19-8-7-16(28)11-18(19)29)13-22(21)39-10-9-30-24(37)14-35(5)26(38)40-27(2,3)4/h6-8,11-13,15H,1,9-10,14H2,2-5H3,(H,30,37)(H,33,36)(H,31,32,34)
InChIKeyWRWFUZIMWGVNJA-UHFFFAOYSA-N
MW617.48 g/mol
LogP4.76
Rot. Bonds10

About tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 91087566) has the molecular formula C27H30BrFN6O5 and a molecular weight of 617.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
PubChem CID91087566
Molecular FormulaC27H30BrFN6O5
Molecular Weight617.48 g/mol
Exact Mass616.14
IUPAC Nametert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H30BrFN6O5/c1-6-23(36)33-21-12-17-20(31-15-32-25(17)34-19-8-7-16(28)11-18(19)29)13-22(21)39-10-9-30-24(37)14-35(5)26(38)40-27(2,3)4/h6-8,11-13,15H,1,9-10,14H2,2-5H3,(H,30,37)(H,33,36)(H,31,32,34)
InChIKeyWRWFUZIMWGVNJA-UHFFFAOYSA-N
XLogP4.76
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.48
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
CID 16678955
N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide
CID 16678755
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid
CID 89465105
N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69101343
N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide
CID 16678860
[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
CID 69100810
N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
CID 69100536
N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
CID 69100568
N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101071
N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 16678242
N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate (CID 91087566) is tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is WRWFUZIMWGVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN6O5/c1-6-23(36)33-21-12-17-20(31-15-32-25(17)34-19-8-7-16(28)11-18(19)29)13-22(21)39-10-9-30-24(37)14-35(5)26(38)40-27(2,3)4/h6-8,11-13,15H,1,9-10,14H2,2-5H3,(H,30,37)(H,33,36)(H,31,32,34).
What are the key properties of tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 617.48 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 91087566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).