1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone

C22H22ClFN4O5 — CID 58710728

IUPAC1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(OC[C@@H]2C[C@@H](O)CN2C(=O)CO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C22H22ClFN4O5/c1-32-15-6-18-21(22(26-11-25-18)27-12-2-3-17(24)16(23)4-12)19(7-15)33-10-13-5-14(30)8-28(13)20(31)9-29/h2-4,6-7,11,13-14,29-30H,5,8-10H2,1H3,(H,25,26,27)/t13-,14+/m0/s1
InChIKeyZTOORYPSOVNYFG-UONOGXRCSA-N
MW476.89 g/mol
LogP2.51
Rot. Bonds7

About 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone

1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 58710728) has the molecular formula C22H22ClFN4O5 and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID58710728
Molecular FormulaC22H22ClFN4O5
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(OC[C@@H]2C[C@@H](O)CN2C(=O)CO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C22H22ClFN4O5/c1-32-15-6-18-21(22(26-11-25-18)27-12-2-3-17(24)16(23)4-12)19(7-15)33-10-13-5-14(30)8-28(13)20(31)9-29/h2-4,6-7,11,13-14,29-30H,5,8-10H2,1H3,(H,25,26,27)/t13-,14+/m0/s1
InChIKeyZTOORYPSOVNYFG-UONOGXRCSA-N
XLogP2.51
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11431121
1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 70921058
1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
CID 142960219
(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 68675670
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 68675631
N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68675397
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
CID 91291086
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 11692452
1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 69025146
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 73048998

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone (CID 58710728) is 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone is COc1cc(OC[C@@H]2C[C@@H](O)CN2C(=O)CO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.
What is the InChIKey of 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is ZTOORYPSOVNYFG-UONOGXRCSA-N. The full InChI is InChI=1S/C22H22ClFN4O5/c1-32-15-6-18-21(22(26-11-25-18)27-12-2-3-17(24)16(23)4-12)19(7-15)33-10-13-5-14(30)8-28(13)20(31)9-29/h2-4,6-7,11,13-14,29-30H,5,8-10H2,1H3,(H,25,26,27)/t13-,14+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone?
1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 476.89 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58710728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).