N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide

C22H20Cl2FN5O3 — CID 69100536

IUPACN-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
SMILESC=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNC(=O)CC
InChIInChI=1S/C22H20Cl2FN5O3/c1-3-20(31)26-5-6-33-19-10-16-12(7-18(19)29-21(32)4-2)22(28-11-27-16)30-17-9-14(24)13(23)8-15(17)25/h4,7-11H,2-3,5-6H2,1H3,(H,26,31)(H,29,32)(H,27,28,30)
InChIKeyJXLUUWWSMKYWNE-UHFFFAOYSA-N
MW492.34 g/mol
LogP4.85
Rot. Bonds9

About N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide

N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide (PubChem CID 69100536) has the molecular formula C22H20Cl2FN5O3 and a molecular weight of 492.34 g/mol. Its IUPAC name is N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
PubChem CID69100536
Molecular FormulaC22H20Cl2FN5O3
Molecular Weight492.34 g/mol
Exact Mass491.09
IUPAC NameN-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
SMILESC=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNC(=O)CC
InChIInChI=1S/C22H20Cl2FN5O3/c1-3-20(31)26-5-6-33-19-10-16-12(7-18(19)29-21(32)4-2)22(28-11-27-16)30-17-9-14(24)13(23)8-15(17)25/h4,7-11H,2-3,5-6H2,1H3,(H,26,31)(H,29,32)(H,27,28,30)
InChIKeyJXLUUWWSMKYWNE-UHFFFAOYSA-N
XLogP4.85
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69319880
N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
CID 16678955
N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide
CID 16678860
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
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-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69101343
2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide
CID 24960475
tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
CID 91087566
1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid
CID 89465105
N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide
CID 69314407
N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 16678242
2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100660

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide?
The IUPAC name of N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide (CID 69100536) is N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide.
What is the SMILES notation for N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide?
The canonical SMILES for N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide is C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNC(=O)CC.
What is the InChIKey of N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide?
The InChIKey is JXLUUWWSMKYWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O3/c1-3-20(31)26-5-6-33-19-10-16-12(7-18(19)29-21(32)4-2)22(28-11-27-16)30-17-9-14(24)13(23)8-15(17)25/h4,7-11H,2-3,5-6H2,1H3,(H,26,31)(H,29,32)(H,27,28,30).
What are the key properties of N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide?
N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide has a molecular weight of 492.34 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide is sourced from PubChem (CID 69100536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).