N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine

C25H24ClFN4O — CID 126758929

IUPACN-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine
SMILESCCC(C)NCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C25H24ClFN4O/c1-3-16(2)28-11-12-32-25-20-13-17(7-9-23(20)30-15-31-25)19-5-4-10-29-24(19)18-6-8-22(27)21(26)14-18/h4-10,13-16,28H,3,11-12H2,1-2H3
InChIKeyUUSOOCBIWXJYCJ-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.92
Rot. Bonds8

About N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine

N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine (PubChem CID 126758929) has the molecular formula C25H24ClFN4O and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine
PubChem CID126758929
Molecular FormulaC25H24ClFN4O
Molecular Weight450.95 g/mol
Exact Mass450.16
IUPAC NameN-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine
SMILESCCC(C)NCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C25H24ClFN4O/c1-3-16(2)28-11-12-32-25-20-13-17(7-9-23(20)30-15-31-25)19-5-4-10-29-24(19)18-6-8-22(27)21(26)14-18/h4-10,13-16,28H,3,11-12H2,1-2H3
InChIKeyUUSOOCBIWXJYCJ-UHFFFAOYSA-N
XLogP5.92
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine?
The IUPAC name of N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine (CID 126758929) is N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine.
What is the SMILES notation for N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine?
The canonical SMILES for N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine is CCC(C)NCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12.
What is the InChIKey of N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine?
The InChIKey is UUSOOCBIWXJYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O/c1-3-16(2)28-11-12-32-25-20-13-17(7-9-23(20)30-15-31-25)19-5-4-10-29-24(19)18-6-8-22(27)21(26)14-18/h4-10,13-16,28H,3,11-12H2,1-2H3.
What are the key properties of N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine?
N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine has a molecular weight of 450.95 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxyethyl]butan-2-amine is sourced from PubChem (CID 126758929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).