N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine

C25H31ClN4O4 — CID 10288960

IUPACN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIInChI=1S/C25H31ClN4O4/c1-17(2)34-23-15-19(33-10-4-7-30-8-11-32-12-9-30)14-22-24(23)25(28-16-27-22)29-21-13-18(31-3)5-6-20(21)26/h5-6,13-17H,4,7-12H2,1-3H3,(H,27,28,29)
InChIKeyBTKHYUXUOJGROG-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.92
Rot. Bonds10

About N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine

N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine (PubChem CID 10288960) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine
PubChem CID10288960
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC NameN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIInChI=1S/C25H31ClN4O4/c1-17(2)34-23-15-19(33-10-4-7-30-8-11-32-12-9-30)14-22-24(23)25(28-16-27-22)29-21-13-18(31-3)5-6-20(21)26/h5-6,13-17H,4,7-12H2,1-3H3,(H,27,28,29)
InChIKeyBTKHYUXUOJGROG-UHFFFAOYSA-N
XLogP4.92
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.92
H-Bond Donors ≤ 51
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-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine (CID 10288960) is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The InChIKey is BTKHYUXUOJGROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-17(2)34-23-15-19(33-10-4-7-30-8-11-32-12-9-30)14-22-24(23)25(28-16-27-22)29-21-13-18(31-3)5-6-20(21)26/h5-6,13-17H,4,7-12H2,1-3H3,(H,27,28,29).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine?
N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine has a molecular weight of 487.00 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine is sourced from PubChem (CID 10288960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).