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

C29H30ClN5O4 — CID 66550688

IUPAC3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H30ClN5O4/c1-37-26-17-24-25(18-27(26)39-13-3-10-35-11-14-38-15-12-35)31-19-32-28(24)33-22-6-8-23(9-7-22)34-29(36)20-4-2-5-21(30)16-20/h2,4-9,16-19H,3,10-15H2,1H3,(H,34,36)(H,31,32,33)
InChIKeyFLBNHSJGJQDKOU-UHFFFAOYSA-N
MW548.04 g/mol
LogP5.39
Rot. Bonds10

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

3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 66550688) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
PubChem CID66550688
Molecular FormulaC29H30ClN5O4
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC Name3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H30ClN5O4/c1-37-26-17-24-25(18-27(26)39-13-3-10-35-11-14-38-15-12-35)31-19-32-28(24)33-22-6-8-23(9-7-22)34-29(36)20-4-2-5-21(30)16-20/h2,4-9,16-19H,3,10-15H2,1H3,(H,34,36)(H,31,32,33)
InChIKeyFLBNHSJGJQDKOU-UHFFFAOYSA-N
XLogP5.39
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.39
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 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide (CID 66550688) is 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is FLBNHSJGJQDKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c1-37-26-17-24-25(18-27(26)39-13-3-10-35-11-14-38-15-12-35)31-19-32-28(24)33-22-6-8-23(9-7-22)34-29(36)20-4-2-5-21(30)16-20/h2,4-9,16-19H,3,10-15H2,1H3,(H,34,36)(H,31,32,33).
What are the key properties of 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?
3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 548.04 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 66550688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).