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

C22H22ClFN4O4 — CID 11431121

IUPAC1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(OC[C@H]2CCCN2C(=O)CO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C22H22ClFN4O4/c1-31-15-8-18-21(19(9-15)32-11-14-3-2-6-28(14)20(30)10-29)22(26-12-25-18)27-13-4-5-17(24)16(23)7-13/h4-5,7-9,12,14,29H,2-3,6,10-11H2,1H3,(H,25,26,27)/t14-/m1/s1
InChIKeyOGHGSTSLGKIJSN-CQSZACIVSA-N
MW460.89 g/mol
LogP3.54
Rot. Bonds7

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

1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 11431121) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID11431121
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(OC[C@H]2CCCN2C(=O)CO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C22H22ClFN4O4/c1-31-15-8-18-21(19(9-15)32-11-14-3-2-6-28(14)20(30)10-29)22(26-12-25-18)27-13-4-5-17(24)16(23)7-13/h4-5,7-9,12,14,29H,2-3,6,10-11H2,1H3,(H,25,26,27)/t14-/m1/s1
InChIKeyOGHGSTSLGKIJSN-CQSZACIVSA-N
XLogP3.54
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
CID 142960219
1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone
CID 58710728
(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
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-[(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
N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67260343
1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69025575
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
N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68675397
tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 68963660

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (CID 11431121) is 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is COc1cc(OC[C@H]2CCCN2C(=O)CO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.
What is the InChIKey of 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is OGHGSTSLGKIJSN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-31-15-8-18-21(19(9-15)32-11-14-3-2-6-28(14)20(30)10-29)22(26-12-25-18)27-13-4-5-17(24)16(23)7-13/h4-5,7-9,12,14,29H,2-3,6,10-11H2,1H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?
1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 460.89 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 11431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).