N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide

C33H41N5O4 — CID 127042285

IUPACN-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
SMILESCOc1cc2ncnc(Nc3cccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-9-3-6-38-7-10-41-11-8-38)31(35-21-34-28)36-26-5-2-4-25(15-26)32(39)37-33-18-22-12-23(19-33)14-24(13-22)20-33/h2,4-5,15-17,21-24H,3,6-14,18-20H2,1H3,(H,37,39)(H,34,35,36)
InChIKeyCAGIQISZZASCGO-UHFFFAOYSA-N
MW571.72 g/mol
LogP5.18
Rot. Bonds10

About N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide

N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide (PubChem CID 127042285) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
PubChem CID127042285
Molecular FormulaC33H41N5O4
Molecular Weight571.72 g/mol
Exact Mass571.32
IUPAC NameN-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
SMILESCOc1cc2ncnc(Nc3cccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-9-3-6-38-7-10-41-11-8-38)31(35-21-34-28)36-26-5-2-4-25(15-26)32(39)37-33-18-22-12-23(19-33)14-24(13-22)20-33/h2,4-5,15-17,21-24H,3,6-14,18-20H2,1H3,(H,37,39)(H,34,35,36)
InChIKeyCAGIQISZZASCGO-UHFFFAOYSA-N
XLogP5.18
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?
The IUPAC name of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide (CID 127042285) is N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide.
What is the SMILES notation for N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?
The canonical SMILES for N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide is COc1cc2ncnc(Nc3cccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1.
What is the InChIKey of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?
The InChIKey is CAGIQISZZASCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-9-3-6-38-7-10-41-11-8-38)31(35-21-34-28)36-26-5-2-4-25(15-26)32(39)37-33-18-22-12-23(19-33)14-24(13-22)20-33/h2,4-5,15-17,21-24H,3,6-14,18-20H2,1H3,(H,37,39)(H,34,35,36).
What are the key properties of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?
N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide has a molecular weight of 571.72 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 127042285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).