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

C42H50N14O — CID 24851059

IUPACN-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine
SMILESCc1cccc(Nc2ncnc3ccc(/N=N/N(C)CCN(CCN4CCOCC4)CCN(C)/N=N/c4ccc5ncnc(Nc6cccc(C)c6)c5c4)cc23)c1
InChIInChI=1S/C42H50N14O/c1-31-7-5-9-33(25-31)47-41-37-27-35(11-13-39(37)43-29-45-41)49-51-53(3)15-17-55(19-20-56-21-23-57-24-22-56)18-16-54(4)52-50-36-12-14-40-38(28-36)42(46-30-44-40)48-34-10-6-8-32(2)26-34/h5-14,25-30H,15-24H2,1-4H3,(H,43,45,47)(H,44,46,48)/b51-49+,52-50+
InChIKeyRDINVSMNTGHQSR-BILXIUEVSA-N
MW766.96 g/mol
LogP7.87
Rot. Bonds17

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

N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine (PubChem CID 24851059) has the molecular formula C42H50N14O and a molecular weight of 766.96 g/mol. Its IUPAC name is N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine
PubChem CID24851059
Molecular FormulaC42H50N14O
Molecular Weight766.96 g/mol
Exact Mass766.43
IUPAC NameN-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine
SMILESCc1cccc(Nc2ncnc3ccc(/N=N/N(C)CCN(CCN4CCOCC4)CCN(C)/N=N/c4ccc5ncnc(Nc6cccc(C)c6)c5c4)cc23)c1
InChIInChI=1S/C42H50N14O/c1-31-7-5-9-33(25-31)47-41-37-27-35(11-13-39(37)43-29-45-41)49-51-53(3)15-17-55(19-20-56-21-23-57-24-22-56)18-16-54(4)52-50-36-12-14-40-38(28-36)42(46-30-44-40)48-34-10-6-8-32(2)26-34/h5-14,25-30H,15-24H2,1-4H3,(H,43,45,47)(H,44,46,48)/b51-49+,52-50+
InChIKeyRDINVSMNTGHQSR-BILXIUEVSA-N
XLogP7.87
TPSA147.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.96
LogP ≤ 57.87
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-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine (CID 24851059) is N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine is Cc1cccc(Nc2ncnc3ccc(/N=N/N(C)CCN(CCN4CCOCC4)CCN(C)/N=N/c4ccc5ncnc(Nc6cccc(C)c6)c5c4)cc23)c1.
What is the InChIKey of N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
The InChIKey is RDINVSMNTGHQSR-BILXIUEVSA-N. The full InChI is InChI=1S/C42H50N14O/c1-31-7-5-9-33(25-31)47-41-37-27-35(11-13-39(37)43-29-45-41)49-51-53(3)15-17-55(19-20-56-21-23-57-24-22-56)18-16-54(4)52-50-36-12-14-40-38(28-36)42(46-30-44-40)48-34-10-6-8-32(2)26-34/h5-14,25-30H,15-24H2,1-4H3,(H,43,45,47)(H,44,46,48)/b51-49+,52-50+.
What are the key properties of N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine?
N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine has a molecular weight of 766.96 g/mol, XLogP of 7.87, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]-N'-[2-[methyl-[[4-(3-methylanilino)quinazolin-6-yl]diazenyl]amino]ethyl]-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 24851059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).