3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine

C27H29ClFN5O — CID 145378236

IUPAC3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nc(N2CCNCC2)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C27H29ClFN5O/c1-33(2)13-6-16-35-27-31-25-21(26(32-27)34-14-11-30-12-15-34)17-22(28)23(24(25)29)20-10-5-8-18-7-3-4-9-19(18)20/h3-5,7-10,17,30H,6,11-16H2,1-2H3
InChIKeyVHPIZFRELNYDEV-UHFFFAOYSA-N
MW494.01 g/mol
LogP4.98
Rot. Bonds7

About 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine

3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine (PubChem CID 145378236) has the molecular formula C27H29ClFN5O and a molecular weight of 494.01 g/mol. Its IUPAC name is 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine
PubChem CID145378236
Molecular FormulaC27H29ClFN5O
Molecular Weight494.01 g/mol
Exact Mass493.20
IUPAC Name3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nc(N2CCNCC2)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C27H29ClFN5O/c1-33(2)13-6-16-35-27-31-25-21(26(32-27)34-14-11-30-12-15-34)17-22(28)23(24(25)29)20-10-5-8-18-7-3-4-9-19(18)20/h3-5,7-10,17,30H,6,11-16H2,1-2H3
InChIKeyVHPIZFRELNYDEV-UHFFFAOYSA-N
XLogP4.98
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.98
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-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 2832017
N-{2-[(E)-2-(4-chlorophenyl)-1-ethenyl]benzo[g]quinazolin-4-yl}-N-[2-(diethylamino)ethyl]amine
CID 5718145
6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178342
6-chloro-N-{5-[2-(morpholin-4-yl)ethyl]-1,3,5-triazinan-2-ylidene}-4-phenylquinazolin-2-amine
CID 663484
Acetic acid;6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine;hydrate
CID 118725297
US11453683, Example 177
CID 156124701
US11453683, Example 374
CID 156125112
US11453683, Example 387
CID 156125242
US20230279025, Example 135
CID 164925050
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118734492
6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 121453071
Gdc-6036-NH
CID 146624902

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine (CID 145378236) is 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine is CN(C)CCCOc1nc(N2CCNCC2)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1.
What is the InChIKey of 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine?
The InChIKey is VHPIZFRELNYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O/c1-33(2)13-6-16-35-27-31-25-21(26(32-27)34-14-11-30-12-15-34)17-22(28)23(24(25)29)20-10-5-8-18-7-3-4-9-19(18)20/h3-5,7-10,17,30H,6,11-16H2,1-2H3.
What are the key properties of 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine?
3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine has a molecular weight of 494.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145378236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).