N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine

C23H24ClFN4O2 — CID 5329038

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIInChI=1S/C23H24ClFN4O2/c1-30-21-13-17-20(14-22(21)31-11-5-4-10-29-8-2-3-9-29)26-15-27-23(17)28-19-7-6-16(24)12-18(19)25/h4-7,12-15H,2-3,8-11H2,1H3,(H,26,27,28)/b5-4+
InChIKeyBMEKKWWFQMYXPU-SNAWJCMRSA-N
MW442.92 g/mol
LogP5.21
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine (PubChem CID 5329038) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine
PubChem CID5329038
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIInChI=1S/C23H24ClFN4O2/c1-30-21-13-17-20(14-22(21)31-11-5-4-10-29-8-2-3-9-29)26-15-27-23(17)28-19-7-6-16(24)12-18(19)25/h4-7,12-15H,2-3,8-11H2,1H3,(H,26,27,28)/b5-4+
InChIKeyBMEKKWWFQMYXPU-SNAWJCMRSA-N
XLogP5.21
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine (CID 5329038) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
The InChIKey is BMEKKWWFQMYXPU-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-30-21-13-17-20(14-22(21)31-11-5-4-10-29-8-2-3-9-29)26-15-27-23(17)28-19-7-6-16(24)12-18(19)25/h4-7,12-15H,2-3,8-11H2,1H3,(H,26,27,28)/b5-4+.
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine has a molecular weight of 442.92 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine is sourced from PubChem (CID 5329038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).