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

C26H31ClN4O5 — CID 10229538

IUPACN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOC4)c23)c1
InChIInChI=1S/C26H31ClN4O5/c1-32-18-3-4-21(27)22(13-18)30-26-25-23(28-17-29-26)14-20(15-24(25)36-19-5-10-34-16-19)35-9-2-6-31-7-11-33-12-8-31/h3-4,13-15,17,19H,2,5-12,16H2,1H3,(H,28,29,30)
InChIKeyDWMMULHPJUKYRJ-UHFFFAOYSA-N
MW515.01 g/mol
LogP4.30
Rot. Bonds10

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

N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine (PubChem CID 10229538) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine
PubChem CID10229538
Molecular FormulaC26H31ClN4O5
Molecular Weight515.01 g/mol
Exact Mass514.20
IUPAC NameN-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOC4)c23)c1
InChIInChI=1S/C26H31ClN4O5/c1-32-18-3-4-21(27)22(13-18)30-26-25-23(28-17-29-26)14-20(15-24(25)36-19-5-10-34-16-19)35-9-2-6-31-7-11-33-12-8-31/h3-4,13-15,17,19H,2,5-12,16H2,1H3,(H,28,29,30)
InChIKeyDWMMULHPJUKYRJ-UHFFFAOYSA-N
XLogP4.30
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.30
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-(oxolan-3-yloxy)quinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine (CID 10229538) is N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOC4)c23)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine?
The InChIKey is DWMMULHPJUKYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5/c1-32-18-3-4-21(27)22(13-18)30-26-25-23(28-17-29-26)14-20(15-24(25)36-19-5-10-34-16-19)35-9-2-6-31-7-11-33-12-8-31/h3-4,13-15,17,19H,2,5-12,16H2,1H3,(H,28,29,30).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine?
N-(2-chloro-5-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)-5-(oxolan-3-yloxy)quinazolin-4-amine has a molecular weight of 515.01 g/mol, XLogP of 4.30, 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-(oxolan-3-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10229538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).