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

C22H24ClFN4O2 — CID 18753414

IUPACN-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine
SMILESCOc1ncnc2cc(OCCCN3CCCC3)c(Nc3ccc(Cl)cc3F)cc12
InChIInChI=1S/C22H24ClFN4O2/c1-29-22-16-12-20(27-18-6-5-15(23)11-17(18)24)21(13-19(16)25-14-26-22)30-10-4-9-28-7-2-3-8-28/h5-6,11-14,27H,2-4,7-10H2,1H3
InChIKeyRQHQTQXUHPHZBC-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.04
Rot. Bonds8

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

N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine (PubChem CID 18753414) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine
PubChem CID18753414
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine
SMILESCOc1ncnc2cc(OCCCN3CCCC3)c(Nc3ccc(Cl)cc3F)cc12
InChIInChI=1S/C22H24ClFN4O2/c1-29-22-16-12-20(27-18-6-5-15(23)11-17(18)24)21(13-19(16)25-14-26-22)30-10-4-9-28-7-2-3-8-28/h5-6,11-14,27H,2-4,7-10H2,1H3
InChIKeyRQHQTQXUHPHZBC-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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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]pyrrolidin-2-one
CID 18753416
4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 22030798
4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline
CID 87631738
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616847
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164900961
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
N-(4-chloro-2-fluorophenyl)-7-[2-(2,5-dimethylimidazol-1-yl)ethoxy]-6-methoxyquinazolin-4-amine;hydrochloride
CID 22625051
7-methoxy-4-(1H-pyrazol-4-yloxy)-6-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 154458074

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine (CID 18753414) is N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine is COc1ncnc2cc(OCCCN3CCCC3)c(Nc3ccc(Cl)cc3F)cc12.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine?
The InChIKey is RQHQTQXUHPHZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-29-22-16-12-20(27-18-6-5-15(23)11-17(18)24)21(13-19(16)25-14-26-22)30-10-4-9-28-7-2-3-8-28/h5-6,11-14,27H,2-4,7-10H2,1H3.
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine?
N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-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)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine is sourced from PubChem (CID 18753414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).