N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine

C24H29ClFN5 — CID 167034840

IUPACN-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine
SMILESCCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CCCCN1CCNCC1
InChIInChI=1S/C24H29ClFN5/c1-2-17-14-23-20(13-18(17)5-3-4-10-31-11-8-27-9-12-31)24(29-16-28-23)30-19-6-7-22(26)21(25)15-19/h6-7,13-16,27H,2-5,8-12H2,1H3,(H,28,29,30)
InChIKeyJISQJZQGJQSHHR-UHFFFAOYSA-N
MW441.98 g/mol
LogP4.96
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine (PubChem CID 167034840) has the molecular formula C24H29ClFN5 and a molecular weight of 441.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine
PubChem CID167034840
Molecular FormulaC24H29ClFN5
Molecular Weight441.98 g/mol
Exact Mass441.21
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine
SMILESCCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CCCCN1CCNCC1
InChIInChI=1S/C24H29ClFN5/c1-2-17-14-23-20(13-18(17)5-3-4-10-31-11-8-27-9-12-31)24(29-16-28-23)30-19-6-7-22(26)21(25)15-19/h6-7,13-16,27H,2-5,8-12H2,1H3,(H,28,29,30)
InChIKeyJISQJZQGJQSHHR-UHFFFAOYSA-N
XLogP4.96
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.96
H-Bond Donors ≤ 52
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)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine
CID 142811059
N-(3-chloro-4-fluorophenyl)-6-fluoro-7-(4-morpholin-4-ylbutyl)pyrido[3,2-d]pyrimidin-4-amine
CID 10812706
N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
CID 162671939
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine
CID 142811109
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine (CID 167034840) is N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine is CCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CCCCN1CCNCC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine?
The InChIKey is JISQJZQGJQSHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5/c1-2-17-14-23-20(13-18(17)5-3-4-10-31-11-8-27-9-12-31)24(29-16-28-23)30-19-6-7-22(26)21(25)15-19/h6-7,13-16,27H,2-5,8-12H2,1H3,(H,28,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine has a molecular weight of 441.98 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine is sourced from PubChem (CID 167034840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).