N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine

C28H34ClFN4O — CID 142811059

IUPACN-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(CCCCN4CCCCC4)c(OC4CCCC4)cc23)cc1Cl
InChIInChI=1S/C28H34ClFN4O/c29-24-17-21(11-12-25(24)30)33-28-23-18-27(35-22-9-2-3-10-22)20(16-26(23)31-19-32-28)8-4-7-15-34-13-5-1-6-14-34/h11-12,16-19,22H,1-10,13-15H2,(H,31,32,33)
InChIKeyDNDZWKOCLHZIJI-UHFFFAOYSA-N
MW497.06 g/mol
LogP7.30
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine (PubChem CID 142811059) has the molecular formula C28H34ClFN4O and a molecular weight of 497.06 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine
PubChem CID142811059
Molecular FormulaC28H34ClFN4O
Molecular Weight497.06 g/mol
Exact Mass496.24
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(CCCCN4CCCCC4)c(OC4CCCC4)cc23)cc1Cl
InChIInChI=1S/C28H34ClFN4O/c29-24-17-21(11-12-25(24)30)33-28-23-18-27(35-22-9-2-3-10-22)20(16-26(23)31-19-32-28)8-4-7-15-34-13-5-1-6-14-34/h11-12,16-19,22H,1-10,13-15H2,(H,31,32,33)
InChIKeyDNDZWKOCLHZIJI-UHFFFAOYSA-N
XLogP7.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 57.30
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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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine
CID 167034840
4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
CID 18762739
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-6-fluoro-7-(4-morpholin-4-ylbutyl)pyrido[3,2-d]pyrimidin-4-amine
CID 10812706
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 68963660
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
4-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]morpholin-3-one
CID 20819686
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine (CID 142811059) is N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine is Fc1ccc(Nc2ncnc3cc(CCCCN4CCCCC4)c(OC4CCCC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine?
The InChIKey is DNDZWKOCLHZIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O/c29-24-17-21(11-12-25(24)30)33-28-23-18-27(35-22-9-2-3-10-22)20(16-26(23)31-19-32-28)8-4-7-15-34-13-5-1-6-14-34/h11-12,16-19,22H,1-10,13-15H2,(H,31,32,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine has a molecular weight of 497.06 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine is sourced from PubChem (CID 142811059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).