methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate

C25H30BrN5O4 — CID 54428311

IUPACmethyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(CCCOc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CCN1C
InChIInChI=1S/C25H30BrN5O4/c1-30-9-10-31(15-21(30)25(32)34-3)8-5-11-35-23-13-19-20(14-22(23)33-2)27-16-28-24(19)29-18-7-4-6-17(26)12-18/h4,6-7,12-14,16,21H,5,8-11,15H2,1-3H3,(H,27,28,29)
InChIKeyWFRXYHRKDIWABT-UHFFFAOYSA-N
MW544.45 g/mol
LogP3.70
Rot. Bonds9

About methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate

methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate (PubChem CID 54428311) has the molecular formula C25H30BrN5O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
PubChem CID54428311
Molecular FormulaC25H30BrN5O4
Molecular Weight544.45 g/mol
Exact Mass543.15
IUPAC Namemethyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(CCCOc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CCN1C
InChIInChI=1S/C25H30BrN5O4/c1-30-9-10-31(15-21(30)25(32)34-3)8-5-11-35-23-13-19-20(14-22(23)33-2)27-16-28-24(19)29-18-7-4-6-17(26)12-18/h4,6-7,12-14,16,21H,5,8-11,15H2,1-3H3,(H,27,28,29)
InChIKeyWFRXYHRKDIWABT-UHFFFAOYSA-N
XLogP3.70
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate with MolForge

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Related Compounds

N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 68967163
ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
CID 22269897
diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate
CID 54208451
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine
CID 16737769
ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
CID 54149290
1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 134152440
methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate
CID 22270129
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate
CID 122422260
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate?
The IUPAC name of methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate (CID 54428311) is methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate?
The canonical SMILES for methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate is COC(=O)C1CN(CCCOc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CCN1C.
What is the InChIKey of methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate?
The InChIKey is WFRXYHRKDIWABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O4/c1-30-9-10-31(15-21(30)25(32)34-3)8-5-11-35-23-13-19-20(14-22(23)33-2)27-16-28-24(19)29-18-7-4-6-17(26)12-18/h4,6-7,12-14,16,21H,5,8-11,15H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate?
methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate has a molecular weight of 544.45 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate is sourced from PubChem (CID 54428311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).