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

C36H34N8O2 — CID 11512806

IUPAC6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESc1nc(Nc2ccc(N3CCOCC3)cc2)c2cc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)ccc2n1
InChIInChI=1S/C36H34N8O2/c1-11-33-31(35(39-23-37-33)41-27-3-7-29(8-4-27)43-13-17-45-18-14-43)21-25(1)26-2-12-34-32(22-26)36(40-24-38-34)42-28-5-9-30(10-6-28)44-15-19-46-20-16-44/h1-12,21-24H,13-20H2,(H,37,39,41)(H,38,40,42)
InChIKeyZJGXRJNKSGHJRP-UHFFFAOYSA-N
MW610.72 g/mol
LogP6.40
Rot. Bonds7

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

6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine (PubChem CID 11512806) has the molecular formula C36H34N8O2 and a molecular weight of 610.72 g/mol. Its IUPAC name is 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
PubChem CID11512806
Molecular FormulaC36H34N8O2
Molecular Weight610.72 g/mol
Exact Mass610.28
IUPAC Name6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESc1nc(Nc2ccc(N3CCOCC3)cc2)c2cc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)ccc2n1
InChIInChI=1S/C36H34N8O2/c1-11-33-31(35(39-23-37-33)41-27-3-7-29(8-4-27)43-13-17-45-18-14-43)21-25(1)26-2-12-34-32(22-26)36(40-24-38-34)42-28-5-9-30(10-6-28)44-15-19-46-20-16-44/h1-12,21-24H,13-20H2,(H,37,39,41)(H,38,40,42)
InChIKeyZJGXRJNKSGHJRP-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 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The IUPAC name of 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine (CID 11512806) is 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine is c1nc(Nc2ccc(N3CCOCC3)cc2)c2cc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)ccc2n1.
What is the InChIKey of 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The InChIKey is ZJGXRJNKSGHJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O2/c1-11-33-31(35(39-23-37-33)41-27-3-7-29(8-4-27)43-13-17-45-18-14-43)21-25(1)26-2-12-34-32(22-26)36(40-24-38-34)42-28-5-9-30(10-6-28)44-15-19-46-20-16-44/h1-12,21-24H,13-20H2,(H,37,39,41)(H,38,40,42).
What are the key properties of 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
6-[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 6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine is sourced from PubChem (CID 11512806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).