N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine

C27H33ClN4O5 — CID 10279981

IUPACN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIInChI=1S/C27H33ClN4O5/c1-33-20-3-4-22(28)23(15-20)31-27-26-24(29-18-30-27)16-21(17-25(26)37-19-5-11-34-12-6-19)36-10-2-7-32-8-13-35-14-9-32/h3-4,15-19H,2,5-14H2,1H3,(H,29,30,31)
InChIKeyUKFYOXMBPXQXJR-UHFFFAOYSA-N
MW529.04 g/mol
LogP4.69
Rot. Bonds10

About N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine

N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 10279981) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID10279981
Molecular FormulaC27H33ClN4O5
Molecular Weight529.04 g/mol
Exact Mass528.21
IUPAC NameN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIInChI=1S/C27H33ClN4O5/c1-33-20-3-4-22(28)23(15-20)31-27-26-24(29-18-30-27)16-21(17-25(26)37-19-5-11-34-12-6-19)36-10-2-7-32-8-13-35-14-9-32/h3-4,15-19H,2,5-14H2,1H3,(H,29,30,31)
InChIKeyUKFYOXMBPXQXJR-UHFFFAOYSA-N
XLogP4.69
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine (CID 10279981) is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is UKFYOXMBPXQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5/c1-33-20-3-4-22(28)23(15-20)31-27-26-24(29-18-30-27)16-21(17-25(26)37-19-5-11-34-12-6-19)36-10-2-7-32-8-13-35-14-9-32/h3-4,15-19H,2,5-14H2,1H3,(H,29,30,31).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 529.04 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10279981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).