N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine

C23H26ClFN4O3 — CID 5329021

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C23H26ClFN4O3/c1-30-21-13-17-20(14-22(21)32-9-3-2-6-29-7-10-31-11-8-29)26-15-27-23(17)28-19-5-4-16(24)12-18(19)25/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,27,28)
InChIKeyHFMHGWWJWDMFFN-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.67
Rot. Bonds9

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine (PubChem CID 5329021) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine
PubChem CID5329021
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C23H26ClFN4O3/c1-30-21-13-17-20(14-22(21)32-9-3-2-6-29-7-10-31-11-8-29)26-15-27-23(17)28-19-5-4-16(24)12-18(19)25/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,27,28)
InChIKeyHFMHGWWJWDMFFN-UHFFFAOYSA-N
XLogP4.67
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine (CID 5329021) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine?
The InChIKey is HFMHGWWJWDMFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-30-21-13-17-20(14-22(21)32-9-3-2-6-29-7-10-31-11-8-29)26-15-27-23(17)28-19-5-4-16(24)12-18(19)25/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,27,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine has a molecular weight of 460.94 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(4-morpholin-4-ylbutoxy)quinazolin-4-amine is sourced from PubChem (CID 5329021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).