N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide

C31H28BrF3N6O5 — CID 57329973

IUPACN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C31H28BrF3N6O5/c1-2-28(42)40-26-16-22-25(17-27(26)45-14-11-41-9-12-44-13-10-41)36-18-37-29(22)46-21-6-3-19(4-7-21)38-30(43)39-20-5-8-24(32)23(15-20)31(33,34)35/h2-8,15-18H,1,9-14H2,(H,40,42)(H2,38,39,43)
InChIKeyTXDDIJJWUSBLCJ-UHFFFAOYSA-N
MW701.50 g/mol
LogP6.68
Rot. Bonds10

About N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide

N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 57329973) has the molecular formula C31H28BrF3N6O5 and a molecular weight of 701.50 g/mol. Its IUPAC name is N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID57329973
Molecular FormulaC31H28BrF3N6O5
Molecular Weight701.50 g/mol
Exact Mass700.13
IUPAC NameN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C31H28BrF3N6O5/c1-2-28(42)40-26-16-22-25(17-27(26)45-14-11-41-9-12-44-13-10-41)36-18-37-29(22)46-21-6-3-19(4-7-21)38-30(43)39-20-5-8-24(32)23(15-20)31(33,34)35/h2-8,15-18H,1,9-14H2,(H,40,42)(H2,38,39,43)
InChIKeyTXDDIJJWUSBLCJ-UHFFFAOYSA-N
XLogP6.68
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.50
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 57329910
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329008
1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
CID 57329396
N-[4-[(3-bromophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 44564395
N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 169037720
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621
1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329328
N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 22122550
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 56658305
N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66556108
1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329239

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide (CID 57329973) is N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCN1CCOCC1.
What is the InChIKey of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is TXDDIJJWUSBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrF3N6O5/c1-2-28(42)40-26-16-22-25(17-27(26)45-14-11-41-9-12-44-13-10-41)36-18-37-29(22)46-21-6-3-19(4-7-21)38-30(43)39-20-5-8-24(32)23(15-20)31(33,34)35/h2-8,15-18H,1,9-14H2,(H,40,42)(H2,38,39,43).
What are the key properties of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 701.50 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 57329973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).