[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate

C31H32N4O4S — CID 54466362

IUPAC[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate
SMILESO=C(C=CCSCCCN1CCOCC1)Oc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C31H32N4O4S/c36-30(8-4-20-40-21-5-15-35-16-18-37-19-17-35)39-27-13-14-29-28(22-27)31(33-23-32-29)34-24-9-11-26(12-10-24)38-25-6-2-1-3-7-25/h1-4,6-14,22-23H,5,15-21H2,(H,32,33,34)
InChIKeyXFDGZJAWERVEBS-UHFFFAOYSA-N
MW556.69 g/mol
LogP6.08
Rot. Bonds12

About [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate

[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate (PubChem CID 54466362) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate.

Molecular Properties

Compound Name[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate
PubChem CID54466362
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate
SMILESO=C(C=CCSCCCN1CCOCC1)Oc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C31H32N4O4S/c36-30(8-4-20-40-21-5-15-35-16-18-37-19-17-35)39-27-13-14-29-28(22-27)31(33-23-32-29)34-24-9-11-26(12-10-24)38-25-6-2-1-3-7-25/h1-4,6-14,22-23H,5,15-21H2,(H,32,33,34)
InChIKeyXFDGZJAWERVEBS-UHFFFAOYSA-N
XLogP6.08
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
CID 54204365
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
6-N-(3-morpholin-4-ylpropyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19143987
3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate
CID 22122641
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
CID 15487008
3-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 69485575
3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
CID 66550689
N-(3-methyl-4-quinolin-8-yloxyphenyl)-6-(4-morpholin-4-ylbutoxy)quinazolin-4-amine
CID 169222949
1-cyclohexyl-3-[4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898764
6-iodo-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54010523
2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
CID 175809881

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate?
The IUPAC name of [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate (CID 54466362) is [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate.
What is the SMILES notation for [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate?
The canonical SMILES for [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate is O=C(C=CCSCCCN1CCOCC1)Oc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1.
What is the InChIKey of [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate?
The InChIKey is XFDGZJAWERVEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c36-30(8-4-20-40-21-5-15-35-16-18-37-19-17-35)39-27-13-14-29-28(22-27)31(33-23-32-29)34-24-9-11-26(12-10-24)38-25-6-2-1-3-7-25/h1-4,6-14,22-23H,5,15-21H2,(H,32,33,34).
What are the key properties of [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate?
[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate has a molecular weight of 556.69 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate is sourced from PubChem (CID 54466362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).