1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C28H29N5O4 — CID 58738951

IUPAC1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)N[C@H]4CCN(Cc5ccccc5)C4)cc3)c2cc1OC
InChIInChI=1S/C28H29N5O4/c1-35-25-14-23-24(15-26(25)36-2)29-18-30-27(23)37-22-10-8-20(9-11-22)31-28(34)32-21-12-13-33(17-21)16-19-6-4-3-5-7-19/h3-11,14-15,18,21H,12-13,16-17H2,1-2H3,(H2,31,32,34)/t21-/m0/s1
InChIKeyLUQZHYGNEKQXSF-NRFANRHFSA-N
MW499.57 g/mol
LogP4.84
Rot. Bonds8

About 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 58738951) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID58738951
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)N[C@H]4CCN(Cc5ccccc5)C4)cc3)c2cc1OC
InChIInChI=1S/C28H29N5O4/c1-35-25-14-23-24(15-26(25)36-2)29-18-30-27(23)37-22-10-8-20(9-11-22)31-28(34)32-21-12-13-33(17-21)16-19-6-4-3-5-7-19/h3-11,14-15,18,21H,12-13,16-17H2,1-2H3,(H2,31,32,34)/t21-/m0/s1
InChIKeyLUQZHYGNEKQXSF-NRFANRHFSA-N
XLogP4.84
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
CID 143371154
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea
CID 160689604
1-[2-chloro-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)oxyphenyl]-3-(4-methylphenyl)urea
CID 164900895
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 58770603
ethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 54582388
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22637143
1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea
CID 44536683

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 58738951) is 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3ccc(NC(=O)N[C@H]4CCN(Cc5ccccc5)C4)cc3)c2cc1OC.
What is the InChIKey of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is LUQZHYGNEKQXSF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-35-25-14-23-24(15-26(25)36-2)29-18-30-27(23)37-22-10-8-20(9-11-22)31-28(34)32-21-12-13-33(17-21)16-19-6-4-3-5-7-19/h3-11,14-15,18,21H,12-13,16-17H2,1-2H3,(H2,31,32,34)/t21-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 499.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 58738951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).