4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid

C23H24ClFN4O4 — CID 163926955

IUPAC4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid
SMILESCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC1(C(=O)O)CCOCC1
InChIInChI=1S/C23H24ClFN4O4/c1-2-33-19-11-18-15(10-14(19)12-28-23(22(30)31)6-8-32-9-7-23)21(27-13-26-18)29-17-5-3-4-16(24)20(17)25/h3-5,10-11,13,28H,2,6-9,12H2,1H3,(H,30,31)(H,26,27,29)
InChIKeyRFIFBBFZNIUSCT-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.29
Rot. Bonds8

About 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid

4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid (PubChem CID 163926955) has the molecular formula C23H24ClFN4O4 and a molecular weight of 474.92 g/mol. Its IUPAC name is 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid
PubChem CID163926955
Molecular FormulaC23H24ClFN4O4
Molecular Weight474.92 g/mol
Exact Mass474.15
IUPAC Name4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid
SMILESCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC1(C(=O)O)CCOCC1
InChIInChI=1S/C23H24ClFN4O4/c1-2-33-19-11-18-15(10-14(19)12-28-23(22(30)31)6-8-32-9-7-23)21(27-13-26-18)29-17-5-3-4-16(24)20(17)25/h3-5,10-11,13,28H,2,6-9,12H2,1H3,(H,30,31)(H,26,27,29)
InChIKeyRFIFBBFZNIUSCT-UHFFFAOYSA-N
XLogP4.29
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid
CID 162220859
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-morpholin-4-ylmethanone
CID 122192384
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
CID 69046767
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
CID 69283793
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
CID 69048108
N-(3-chloro-2-fluorophenyl)-6,7-bis(oxolan-3-yloxy)quinazolin-4-amine
CID 24743956
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid (CID 163926955) is 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid is CCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid?
The InChIKey is RFIFBBFZNIUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O4/c1-2-33-19-11-18-15(10-14(19)12-28-23(22(30)31)6-8-32-9-7-23)21(27-13-26-18)29-17-5-3-4-16(24)20(17)25/h3-5,10-11,13,28H,2,6-9,12H2,1H3,(H,30,31)(H,26,27,29).
What are the key properties of 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid?
4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid has a molecular weight of 474.92 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 163926955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).