methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate

C24H21ClN4O4 — CID 86615532

IUPACmethyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C24H21ClN4O4/c1-15(24(30)31-2)33-21-8-5-7-19-22(21)23(28-14-27-19)29-16-9-10-20(18(25)12-16)32-13-17-6-3-4-11-26-17/h3-12,14-15H,13H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyYHHUWJPCYHQTSV-HNNXBMFYSA-N
MW464.91 g/mol
LogP4.94
Rot. Bonds8

About methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate

methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate (PubChem CID 86615532) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
PubChem CID86615532
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Namemethyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C24H21ClN4O4/c1-15(24(30)31-2)33-21-8-5-7-19-22(21)23(28-14-27-19)29-16-9-10-20(18(25)12-16)32-13-17-6-3-4-11-26-17/h3-12,14-15H,13H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyYHHUWJPCYHQTSV-HNNXBMFYSA-N
XLogP4.94
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate with MolForge

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Related Compounds

(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615
methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615536
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 69491523
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
CID 87855567
N-[(2S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-methoxypropanamide
CID 90958915
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2R)-1-(methylamino)propan-2-yl]oxyquinazolin-4-amine
CID 69055531
4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxybutanamide
CID 69491882
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
CID 11294859
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
CID 90976975
sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
CID 69491065
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 11713346

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate (CID 86615532) is methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate is COC(=O)[C@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.
What is the InChIKey of methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
The InChIKey is YHHUWJPCYHQTSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-15(24(30)31-2)33-21-8-5-7-19-22(21)23(28-14-27-19)29-16-9-10-20(18(25)12-16)32-13-17-6-3-4-11-26-17/h3-12,14-15H,13H2,1-2H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate?
methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate has a molecular weight of 464.91 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate is sourced from PubChem (CID 86615532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).