N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide

C48H53Cl2F2N9O9S — CID 87434666

IUPACN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NS(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H29ClFN5O5S.C23H24ClFN4O4/c1-35-23-14-22-19(25(29-15-28-22)30-17-4-7-21(27)20(26)12-17)13-24(23)37-18-5-2-16(3-6-18)31-38(33,34)32-8-10-36-11-9-32;1-14(30)26-6-9-32-21-12-20-17(11-22(21)33-16-4-7-31-8-5-16)23(28-13-27-20)29-15-2-3-19(25)18(24)10-15/h4,7,12-16,18,31H,2-3,5-6,8-11H2,1H3,(H,28,29,30);2-3,10-13,16H,4-9H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyZOHLBCOIZHQMEV-UHFFFAOYSA-N
MW1040.97 g/mol
LogP8.27
Rot. Bonds16

About N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide

N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide (PubChem CID 87434666) has the molecular formula C48H53Cl2F2N9O9S and a molecular weight of 1040.97 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide
PubChem CID87434666
Molecular FormulaC48H53Cl2F2N9O9S
Molecular Weight1040.97 g/mol
Exact Mass1039.30
IUPAC NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NS(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H29ClFN5O5S.C23H24ClFN4O4/c1-35-23-14-22-19(25(29-15-28-22)30-17-4-7-21(27)20(26)12-17)13-24(23)37-18-5-2-16(3-6-18)31-38(33,34)32-8-10-36-11-9-32;1-14(30)26-6-9-32-21-12-20-17(11-22(21)33-16-4-7-31-8-5-16)23(28-13-27-20)29-15-2-3-19(25)18(24)10-15/h4,7,12-16,18,31H,2-3,5-6,8-11H2,1H3,(H,28,29,30);2-3,10-13,16H,4-9H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyZOHLBCOIZHQMEV-UHFFFAOYSA-N
XLogP8.27
TPSA209.51 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.97
LogP ≤ 58.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide with MolForge

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Related Compounds

N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
CID 20819713
[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 11330434
2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
CID 91214199
6-(4-anilinocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 69204918
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one
CID 20819651
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
4-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]morpholin-3-one
CID 20819686

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide?
The IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide (CID 87434666) is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide?
The canonical SMILES for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide is CC(=O)NCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NS(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide?
The InChIKey is ZOHLBCOIZHQMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O5S.C23H24ClFN4O4/c1-35-23-14-22-19(25(29-15-28-22)30-17-4-7-21(27)20(26)12-17)13-24(23)37-18-5-2-16(3-6-18)31-38(33,34)32-8-10-36-11-9-32;1-14(30)26-6-9-32-21-12-20-17(11-22(21)33-16-4-7-31-8-5-16)23(28-13-27-20)29-15-2-3-19(25)18(24)10-15/h4,7,12-16,18,31H,2-3,5-6,8-11H2,1H3,(H,28,29,30);2-3,10-13,16H,4-9H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide?
N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide has a molecular weight of 1040.97 g/mol, XLogP of 8.27, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide is sourced from PubChem (CID 87434666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).