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

C28H35ClN4O4 — CID 11974016

IUPACN-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCCCC4)c23)c1
InChIInChI=1S/C28H35ClN4O4/c1-34-21-8-9-23(29)24(16-21)32-28-27-25(30-19-31-28)17-22(18-26(27)37-20-6-3-2-4-7-20)36-13-5-10-33-11-14-35-15-12-33/h8-9,16-20H,2-7,10-15H2,1H3,(H,30,31,32)
InChIKeyPVCJFQPSQDXYBC-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.85
Rot. Bonds10

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

N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 11974016) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID11974016
Molecular FormulaC28H35ClN4O4
Molecular Weight527.07 g/mol
Exact Mass526.23
IUPAC NameN-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCCCC4)c23)c1
InChIInChI=1S/C28H35ClN4O4/c1-34-21-8-9-23(29)24(16-21)32-28-27-25(30-19-31-28)17-22(18-26(27)37-20-6-3-2-4-7-20)36-13-5-10-33-11-14-35-15-12-33/h8-9,16-20H,2-7,10-15H2,1H3,(H,30,31,32)
InChIKeyPVCJFQPSQDXYBC-UHFFFAOYSA-N
XLogP5.85
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.85
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)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 11974016) is N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCCCC4)c23)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is PVCJFQPSQDXYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-34-21-8-9-23(29)24(16-21)32-28-27-25(30-19-31-28)17-22(18-26(27)37-20-6-3-2-4-7-20)36-13-5-10-33-11-14-35-15-12-33/h8-9,16-20H,2-7,10-15H2,1H3,(H,30,31,32).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-(2-chloro-5-methoxyphenyl)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 527.07 g/mol, XLogP of 5.85, 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)-5-cyclohexyloxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 11974016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).