N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine

C40H44Br2N14O — CID 24816403

IUPACN-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine
SMILESCN(CCN(CCN1CCOCC1)CCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C40H44Br2N14O/c1-53(51-49-33-9-11-37-35(25-33)39(45-27-43-37)47-31-7-3-5-29(41)23-31)13-15-55(17-18-56-19-21-57-22-20-56)16-14-54(2)52-50-34-10-12-38-36(26-34)40(46-28-44-38)48-32-8-4-6-30(42)24-32/h3-12,23-28H,13-22H2,1-2H3,(H,43,45,47)(H,44,46,48)/b51-49+,52-50+
InChIKeyYHFNFGDIARBZCQ-BILXIUEVSA-N
MW896.70 g/mol
LogP8.78
Rot. Bonds17

About N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine

N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine (PubChem CID 24816403) has the molecular formula C40H44Br2N14O and a molecular weight of 896.70 g/mol. Its IUPAC name is N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine
PubChem CID24816403
Molecular FormulaC40H44Br2N14O
Molecular Weight896.70 g/mol
Exact Mass894.22
IUPAC NameN-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine
SMILESCN(CCN(CCN1CCOCC1)CCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C40H44Br2N14O/c1-53(51-49-33-9-11-37-35(25-33)39(45-27-43-37)47-31-7-3-5-29(41)23-31)13-15-55(17-18-56-19-21-57-22-20-56)16-14-54(2)52-50-34-10-12-38-36(26-34)40(46-28-44-38)48-32-8-4-6-30(42)24-32/h3-12,23-28H,13-22H2,1-2H3,(H,43,45,47)(H,44,46,48)/b51-49+,52-50+
InChIKeyYHFNFGDIARBZCQ-BILXIUEVSA-N
XLogP8.78
TPSA147.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.70
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
The IUPAC name of N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine (CID 24816403) is N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
The canonical SMILES for N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine is CN(CCN(CCN1CCOCC1)CCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
The InChIKey is YHFNFGDIARBZCQ-BILXIUEVSA-N. The full InChI is InChI=1S/C40H44Br2N14O/c1-53(51-49-33-9-11-37-35(25-33)39(45-27-43-37)47-31-7-3-5-29(41)23-31)13-15-55(17-18-56-19-21-57-22-20-56)16-14-54(2)52-50-34-10-12-38-36(26-34)40(46-28-44-38)48-32-8-4-6-30(42)24-32/h3-12,23-28H,13-22H2,1-2H3,(H,43,45,47)(H,44,46,48)/b51-49+,52-50+.
What are the key properties of N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine has a molecular weight of 896.70 g/mol, XLogP of 8.78, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-N'-[2-[[[4-(3-bromoanilino)quinazolin-6-yl]diazenyl]-methylamino]ethyl]-N-methyl-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 24816403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).