N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C22H24ClFN4O2 — CID 5329037

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C22H24ClFN4O2/c1-29-20-12-16-19(13-21(20)30-10-4-9-28-7-2-3-8-28)25-14-26-22(16)27-18-6-5-15(23)11-17(18)24/h5-6,11-14H,2-4,7-10H2,1H3,(H,25,26,27)
InChIKeyKQVFLNYZDGJFNM-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.04
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 5329037) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID5329037
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C22H24ClFN4O2/c1-29-20-12-16-19(13-21(20)30-10-4-9-28-7-2-3-8-28)25-14-26-22(16)27-18-6-5-15(23)11-17(18)24/h5-6,11-14H,2-4,7-10H2,1H3,(H,25,26,27)
InChIKeyKQVFLNYZDGJFNM-UHFFFAOYSA-N
XLogP5.04
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 5329037) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is KQVFLNYZDGJFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-29-20-12-16-19(13-21(20)30-10-4-9-28-7-2-3-8-28)25-14-26-22(16)27-18-6-5-15(23)11-17(18)24/h5-6,11-14H,2-4,7-10H2,1H3,(H,25,26,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 430.91 g/mol, XLogP of 5.04, 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-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 5329037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).