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

C27H29IN6O5 — CID 87187454

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)N(I)c4cc(C(C)(C)C)on4)c3)c2cc1OC1CCNC1
InChIInChI=1S/C27H29IN6O5/c1-27(2,3)23-13-24(33-39-23)34(28)26(35)32-16-6-5-7-17(10-16)38-25-19-11-22(37-18-8-9-29-14-18)21(36-4)12-20(19)30-15-31-25/h5-7,10-13,15,18,29H,8-9,14H2,1-4H3,(H,32,35)
InChIKeyNYBBJMAUUYZUQO-UHFFFAOYSA-N
MW644.47 g/mol
LogP5.85
Rot. Bonds7

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 87187454) has the molecular formula C27H29IN6O5 and a molecular weight of 644.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID87187454
Molecular FormulaC27H29IN6O5
Molecular Weight644.47 g/mol
Exact Mass644.12
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)N(I)c4cc(C(C)(C)C)on4)c3)c2cc1OC1CCNC1
InChIInChI=1S/C27H29IN6O5/c1-27(2,3)23-13-24(33-39-23)34(28)26(35)32-16-6-5-7-17(10-16)38-25-19-11-22(37-18-8-9-29-14-18)21(36-4)12-20(19)30-15-31-25/h5-7,10-13,15,18,29H,8-9,14H2,1-4H3,(H,32,35)
InChIKeyNYBBJMAUUYZUQO-UHFFFAOYSA-N
XLogP5.85
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

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-(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-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 58267940
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-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-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea
CID 141248837
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-(6,7-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
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(3-methoxyphenyl)acetamide
CID 57396557
1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 76750541
tert-butyl 4-[6-methoxy-4-[(2-methyl-1H-indol-6-yl)oxy]quinazolin-7-yl]oxypiperidine-1-carboxylate;6-methoxy-4-[(2-methyl-1H-indol-6-yl)oxy]-7-piperidin-4-yloxyquinazoline
CID 161264566
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
CID 56658587

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea (CID 87187454) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)N(I)c4cc(C(C)(C)C)on4)c3)c2cc1OC1CCNC1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is NYBBJMAUUYZUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN6O5/c1-27(2,3)23-13-24(33-39-23)34(28)26(35)32-16-6-5-7-17(10-16)38-25-19-11-22(37-18-8-9-29-14-18)21(36-4)12-20(19)30-15-31-25/h5-7,10-13,15,18,29H,8-9,14H2,1-4H3,(H,32,35).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 644.47 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-1-iodo-3-[3-(7-methoxy-6-pyrrolidin-3-yloxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 87187454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).