(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid

C23H23ClFN5O4 — CID 122422254

IUPAC(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC2CCOC2)C1
InChIInChI=1S/C23H23ClFN5O4/c24-17-7-13(1-2-18(17)25)29-22-16-8-20(28-14-3-5-30(10-14)23(31)32)21(9-19(16)26-12-27-22)34-15-4-6-33-11-15/h1-2,7-9,12,14-15,28H,3-6,10-11H2,(H,31,32)(H,26,27,29)/t14-,15?/m0/s1
InChIKeyWQYKTFJHEHCNHG-MLCCFXAWSA-N
MW487.92 g/mol
LogP4.50
Rot. Bonds6

About (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 122422254) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID122422254
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC2CCOC2)C1
InChIInChI=1S/C23H23ClFN5O4/c24-17-7-13(1-2-18(17)25)29-22-16-8-20(28-14-3-5-30(10-14)23(31)32)21(9-19(16)26-12-27-22)34-15-4-6-33-11-15/h1-2,7-9,12,14-15,28H,3-6,10-11H2,(H,31,32)(H,26,27,29)/t14-,15?/m0/s1
InChIKeyWQYKTFJHEHCNHG-MLCCFXAWSA-N
XLogP4.50
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 122422259
1-amino-3-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]urea
CID 174996184
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
CID 69436478
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66670160
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66780352
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
tert-butyl formate;4-N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-N-pyrrolidin-3-ylquinazoline-4,6-diamine
CID 122437261
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide
CID 170670876
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid (CID 122422254) is (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC2CCOC2)C1.
What is the InChIKey of (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is WQYKTFJHEHCNHG-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H23ClFN5O4/c24-17-7-13(1-2-18(17)25)29-22-16-8-20(28-14-3-5-30(10-14)23(31)32)21(9-19(16)26-12-27-22)34-15-4-6-33-11-15/h1-2,7-9,12,14-15,28H,3-6,10-11H2,(H,31,32)(H,26,27,29)/t14-,15?/m0/s1.
What are the key properties of (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 487.92 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122422254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).