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

C23H19ClN4O3 — CID 87855567

IUPAC(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
SMILESC[C@@H](C=O)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C23H19ClN4O3/c1-15(12-29)31-21-7-4-6-19-22(21)23(27-14-26-19)28-16-8-9-20(18(24)11-16)30-13-17-5-2-3-10-25-17/h2-12,14-15H,13H2,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyJHWWYHHDFCLXOD-HNNXBMFYSA-N
MW434.88 g/mol
LogP4.97
Rot. Bonds8

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

(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal (PubChem CID 87855567) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal.

Molecular Properties

Compound Name(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
PubChem CID87855567
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
SMILESC[C@@H](C=O)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C23H19ClN4O3/c1-15(12-29)31-21-7-4-6-19-22(21)23(27-14-26-19)28-16-8-9-20(18(24)11-16)30-13-17-5-2-3-10-25-17/h2-12,14-15H,13H2,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyJHWWYHHDFCLXOD-HNNXBMFYSA-N
XLogP4.97
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615
methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615532
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2R)-1-(methylamino)propan-2-yl]oxyquinazolin-4-amine
CID 69055531
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine
CID 11179336
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 69491523
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
4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxybutanamide
CID 69491882
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine
CID 57433318
sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
CID 69491065
N-[(2S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-methoxypropanamide
CID 90958915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal?
The IUPAC name of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal (CID 87855567) is (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal.
What is the SMILES notation for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal?
The canonical SMILES for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal is C[C@@H](C=O)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.
What is the InChIKey of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal?
The InChIKey is JHWWYHHDFCLXOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-15(12-29)31-21-7-4-6-19-22(21)23(27-14-26-19)28-16-8-9-20(18(24)11-16)30-13-17-5-2-3-10-25-17/h2-12,14-15H,13H2,1H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal?
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal has a molecular weight of 434.88 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal is sourced from PubChem (CID 87855567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).