1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone

C22H23ClN4O4 — CID 90962600

IUPAC1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCC(Oc1cccc2ncnc(Nc3ccc(O)c(Cl)c3)c12)[C@H]1CCCN1C(=O)CO
InChIInChI=1S/C22H23ClN4O4/c1-13(17-5-3-9-27(17)20(30)11-28)31-19-6-2-4-16-21(19)22(25-12-24-16)26-14-7-8-18(29)15(23)10-14/h2,4,6-8,10,12-13,17,28-29H,3,5,9,11H2,1H3,(H,24,25,26)/t13?,17-/m1/s1
InChIKeyOWSWKLDSQCABAM-LRHAYUFXSA-N
MW442.90 g/mol
LogP3.48
Rot. Bonds6

About 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone

1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 90962600) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID90962600
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCC(Oc1cccc2ncnc(Nc3ccc(O)c(Cl)c3)c12)[C@H]1CCCN1C(=O)CO
InChIInChI=1S/C22H23ClN4O4/c1-13(17-5-3-9-27(17)20(30)11-28)31-19-6-2-4-16-21(19)22(25-12-24-16)26-14-7-8-18(29)15(23)10-14/h2,4,6-8,10,12-13,17,28-29H,3,5,9,11H2,1H3,(H,24,25,26)/t13?,17-/m1/s1
InChIKeyOWSWKLDSQCABAM-LRHAYUFXSA-N
XLogP3.48
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 69457969
1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11569903
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-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69025575
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 69491523
1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 11692452
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 73048998
1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11431121
1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69028030
1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 11606370
1-[4-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69024245
(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide
CID 68956033

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone (CID 90962600) is 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone is CC(Oc1cccc2ncnc(Nc3ccc(O)c(Cl)c3)c12)[C@H]1CCCN1C(=O)CO.
What is the InChIKey of 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is OWSWKLDSQCABAM-LRHAYUFXSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-13(17-5-3-9-27(17)20(30)11-28)31-19-6-2-4-16-21(19)22(25-12-24-16)26-14-7-8-18(29)15(23)10-14/h2,4,6-8,10,12-13,17,28-29H,3,5,9,11H2,1H3,(H,24,25,26)/t13?,17-/m1/s1.
What are the key properties of 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 442.90 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90962600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).