1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea

C27H31N5O7S — CID 58267940

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCCS(C)(=O)=O
InChIInChI=1S/C27H31N5O7S/c1-27(2,3)23-15-24(32-39-23)31-26(33)30-17-8-6-9-18(12-17)38-25-19-13-22(37-10-7-11-40(5,34)35)21(36-4)14-20(19)28-16-29-25/h6,8-9,12-16H,7,10-11H2,1-5H3,(H2,30,31,32,33)
InChIKeyFFXXPDMJLAVWOS-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.17
Rot. Bonds10

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea (PubChem CID 58267940) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea
PubChem CID58267940
Molecular FormulaC27H31N5O7S
Molecular Weight569.64 g/mol
Exact Mass569.19
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCCS(C)(=O)=O
InChIInChI=1S/C27H31N5O7S/c1-27(2,3)23-15-24(32-39-23)31-26(33)30-17-8-6-9-18(12-17)38-25-19-13-22(37-10-7-11-40(5,34)35)21(36-4)14-20(19)28-16-29-25/h6,8-9,12-16H,7,10-11H2,1-5H3,(H2,30,31,32,33)
InChIKeyFFXXPDMJLAVWOS-UHFFFAOYSA-N
XLogP5.17
TPSA154.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 56658305
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 87187452
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea
CID 141248837
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;dihydrochloride
CID 140870669
1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea
CID 58267732
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
CID 58267808
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
CID 56658587
tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 66877259
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;hydrochloride
CID 160806294
N-(5-tert-butyl-1,2-oxazol-3-yl)-6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxamide
CID 59813849
1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea
CID 143865447
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22637143

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea (CID 58267940) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCCS(C)(=O)=O.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea?
The InChIKey is FFXXPDMJLAVWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7S/c1-27(2,3)23-15-24(32-39-23)31-26(33)30-17-8-6-9-18(12-17)38-25-19-13-22(37-10-7-11-40(5,34)35)21(36-4)14-20(19)28-16-29-25/h6,8-9,12-16H,7,10-11H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea has a molecular weight of 569.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58267940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).