2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid

C32H32ClFN6O9 — CID 166681442

IUPAC2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNC(=O)OCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C32H32ClFN6O9/c1-47-26-15-25-21(29(37-17-36-25)38-20-7-8-23(34)22(33)13-20)14-27(26)48-12-2-11-35-32(46)49-16-18-3-5-19(6-4-18)39-31(45)40-24(30(43)44)9-10-28(41)42/h3-8,13-15,17,24H,2,9-12,16H2,1H3,(H,35,46)(H,41,42)(H,43,44)(H,36,37,38)(H2,39,40,45)
InChIKeySOSSTZZOIJNXFN-UHFFFAOYSA-N
MW699.09 g/mol
LogP5.31
Rot. Bonds16

About 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid

2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid (PubChem CID 166681442) has the molecular formula C32H32ClFN6O9 and a molecular weight of 699.09 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
PubChem CID166681442
Molecular FormulaC32H32ClFN6O9
Molecular Weight699.09 g/mol
Exact Mass698.19
IUPAC Name2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNC(=O)OCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C32H32ClFN6O9/c1-47-26-15-25-21(29(37-17-36-25)38-20-7-8-23(34)22(33)13-20)14-27(26)48-12-2-11-35-32(46)49-16-18-3-5-19(6-4-18)39-31(45)40-24(30(43)44)9-10-28(41)42/h3-8,13-15,17,24H,2,9-12,16H2,1H3,(H,35,46)(H,41,42)(H,43,44)(H,36,37,38)(H2,39,40,45)
InChIKeySOSSTZZOIJNXFN-UHFFFAOYSA-N
XLogP5.31
TPSA210.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.09
LogP ≤ 55.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
CID 72715104
CID 72715104
4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine
CID 143645995
3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 91470856
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid (CID 166681442) is 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNC(=O)OCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
The InChIKey is SOSSTZZOIJNXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O9/c1-47-26-15-25-21(29(37-17-36-25)38-20-7-8-23(34)22(33)13-20)14-27(26)48-12-2-11-35-32(46)49-16-18-3-5-19(6-4-18)39-31(45)40-24(30(43)44)9-10-28(41)42/h3-8,13-15,17,24H,2,9-12,16H2,1H3,(H,35,46)(H,41,42)(H,43,44)(H,36,37,38)(H2,39,40,45).
What are the key properties of 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid has a molecular weight of 699.09 g/mol, XLogP of 5.31, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 166681442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).