2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine

C36H34N8O2 — CID 90920909

IUPAC2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESc1ccc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)nc2c1
InChIInChI=1S/C36H34N8O2/c1-2-4-33-30(3-1)36(40-27-8-12-29(13-9-27)44-17-21-46-22-18-44)42-34(41-33)25-5-14-32-31(23-25)35(38-24-37-32)39-26-6-10-28(11-7-26)43-15-19-45-20-16-43/h1-14,23-24H,15-22H2,(H,37,38,39)(H,40,41,42)
InChIKeyLILZNNOOZHYUOM-UHFFFAOYSA-N
MW610.72 g/mol
LogP6.40
Rot. Bonds7

About 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine

2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine (PubChem CID 90920909) has the molecular formula C36H34N8O2 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
PubChem CID90920909
Molecular FormulaC36H34N8O2
Molecular Weight610.72 g/mol
Exact Mass610.28
IUPAC Name2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESc1ccc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)nc2c1
InChIInChI=1S/C36H34N8O2/c1-2-4-33-30(3-1)36(40-27-8-12-29(13-9-27)44-17-21-46-22-18-44)42-34(41-33)25-5-14-32-31(23-25)35(38-24-37-32)39-26-6-10-28(11-7-26)43-15-19-45-20-16-43/h1-14,23-24H,15-22H2,(H,37,38,39)(H,40,41,42)
InChIKeyLILZNNOOZHYUOM-UHFFFAOYSA-N
XLogP6.40
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The IUPAC name of 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine (CID 90920909) is 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine is c1ccc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)nc2c1.
What is the InChIKey of 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The InChIKey is LILZNNOOZHYUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O2/c1-2-4-33-30(3-1)36(40-27-8-12-29(13-9-27)44-17-21-46-22-18-44)42-34(41-33)25-5-14-32-31(23-25)35(38-24-37-32)39-26-6-10-28(11-7-26)43-15-19-45-20-16-43/h1-14,23-24H,15-22H2,(H,37,38,39)(H,40,41,42).
What are the key properties of 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine has a molecular weight of 610.72 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine is sourced from PubChem (CID 90920909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).