benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate

C26H24BrN5O3 — CID 122422260

IUPACbenzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H24BrN5O3/c1-34-24-12-22-21(25(29-16-28-22)31-19-9-5-8-18(27)10-19)11-23(24)30-20-13-32(14-20)26(33)35-15-17-6-3-2-4-7-17/h2-12,16,20,30H,13-15H2,1H3,(H,28,29,31)
InChIKeyASKYBFKQYGIVQO-UHFFFAOYSA-N
MW534.41 g/mol
LogP5.58
Rot. Bonds7

About benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate

benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate (PubChem CID 122422260) has the molecular formula C26H24BrN5O3 and a molecular weight of 534.41 g/mol. Its IUPAC name is benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate
PubChem CID122422260
Molecular FormulaC26H24BrN5O3
Molecular Weight534.41 g/mol
Exact Mass533.11
IUPAC Namebenzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H24BrN5O3/c1-34-24-12-22-21(25(29-16-28-22)31-19-9-5-8-18(27)10-19)11-23(24)30-20-13-32(14-20)26(33)35-15-17-6-3-2-4-7-17/h2-12,16,20,30H,13-15H2,1H3,(H,28,29,31)
InChIKeyASKYBFKQYGIVQO-UHFFFAOYSA-N
XLogP5.58
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
CID 54428311
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
(Z)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 85471151
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
N-[7-methoxy-4-(4-phenylmethoxyanilino)quinazolin-6-yl]propanamide
CID 134138310
benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 122437203
1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897
methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate
CID 22270129

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate (CID 122422260) is benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate?
The InChIKey is ASKYBFKQYGIVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O3/c1-34-24-12-22-21(25(29-16-28-22)31-19-9-5-8-18(27)10-19)11-23(24)30-20-13-32(14-20)26(33)35-15-17-6-3-2-4-7-17/h2-12,16,20,30H,13-15H2,1H3,(H,28,29,31).
What are the key properties of benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate?
benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate has a molecular weight of 534.41 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 122422260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).