1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

C28H35FN6O4 — CID 70921058

IUPAC1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(OC[C@H]2C[C@H](O)CN2C(=O)CN2CCN(C)CC2)c2c(Nc3ccc(F)c(C)c3)ncnc2c1
InChIInChI=1S/C28H35FN6O4/c1-18-10-19(4-5-23(18)29)32-28-27-24(30-17-31-28)12-22(38-3)13-25(27)39-16-20-11-21(36)14-35(20)26(37)15-34-8-6-33(2)7-9-34/h4-5,10,12-13,17,20-21,36H,6-9,11,14-16H2,1-3H3,(H,30,31,32)/t20-,21+/m1/s1
InChIKeyIQASEEUOMVJPFH-RTWAWAEBSA-N
MW538.62 g/mol
LogP2.42
Rot. Bonds8

About 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 70921058) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID70921058
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(OC[C@H]2C[C@H](O)CN2C(=O)CN2CCN(C)CC2)c2c(Nc3ccc(F)c(C)c3)ncnc2c1
InChIInChI=1S/C28H35FN6O4/c1-18-10-19(4-5-23(18)29)32-28-27-24(30-17-31-28)12-22(38-3)13-25(27)39-16-20-11-21(36)14-35(20)26(37)15-34-8-6-33(2)7-9-34/h4-5,10,12-13,17,20-21,36H,6-9,11,14-16H2,1-3H3,(H,30,31,32)/t20-,21+/m1/s1
InChIKeyIQASEEUOMVJPFH-RTWAWAEBSA-N
XLogP2.42
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone
CID 58710728
1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11431121
(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-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
CID 142960219
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
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
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
CID 159238838
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319
2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 10167293
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 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) is 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is COc1cc(OC[C@H]2C[C@H](O)CN2C(=O)CN2CCN(C)CC2)c2c(Nc3ccc(F)c(C)c3)ncnc2c1.
What is the InChIKey of 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IQASEEUOMVJPFH-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-18-10-19(4-5-23(18)29)32-28-27-24(30-17-31-28)12-22(38-3)13-25(27)39-16-20-11-21(36)14-35(20)26(37)15-34-8-6-33(2)7-9-34/h4-5,10,12-13,17,20-21,36H,6-9,11,14-16H2,1-3H3,(H,30,31,32)/t20-,21+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 538.62 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-[[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 70921058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).