N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine

C25H27BrN4O4 — CID 16737769

IUPACN-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2
InChIInChI=1S/C25H27BrN4O4/c1-31-21-13-20-19(23(28-16-27-20)29-18-4-2-3-17(26)11-18)12-22(21)32-8-7-30-14-24(5-6-24)25(15-30)33-9-10-34-25/h2-4,11-13,16H,5-10,14-15H2,1H3,(H,27,28,29)
InChIKeyJJSMANNFIWVFKI-UHFFFAOYSA-N
MW527.42 g/mol
LogP4.36
Rot. Bonds7

About N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine

N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine (PubChem CID 16737769) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine
PubChem CID16737769
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC NameN-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2
InChIInChI=1S/C25H27BrN4O4/c1-31-21-13-20-19(23(28-16-27-20)29-18-4-2-3-17(26)11-18)12-22(21)32-8-7-30-14-24(5-6-24)25(15-30)33-9-10-34-25/h2-4,11-13,16H,5-10,14-15H2,1H3,(H,27,28,29)
InChIKeyJJSMANNFIWVFKI-UHFFFAOYSA-N
XLogP4.36
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
CID 54428311
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243550
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
CID 54149290
diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate
CID 54208451
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 71617440
N-(3-fluorophenyl)-2-[4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261315
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine (CID 16737769) is N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2.
What is the InChIKey of N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine?
The InChIKey is JJSMANNFIWVFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-31-21-13-20-19(23(28-16-27-20)29-18-4-2-3-17(26)11-18)12-22(21)32-8-7-30-14-24(5-6-24)25(15-30)33-9-10-34-25/h2-4,11-13,16H,5-10,14-15H2,1H3,(H,27,28,29).
What are the key properties of N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine?
N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 527.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 16737769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).