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

C28H31ClFN5O — CID 145378335

IUPAC3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCC1CN(c2nc(OCCCN(C)C)nc3c(F)c(-c4cccc5ccccc45)c(Cl)cc23)CCN1
InChIInChI=1S/C28H31ClFN5O/c1-18-17-35(14-12-31-18)27-22-16-23(29)24(21-11-6-9-19-8-4-5-10-20(19)21)25(30)26(22)32-28(33-27)36-15-7-13-34(2)3/h4-6,8-11,16,18,31H,7,12-15,17H2,1-3H3
InChIKeyKSQMERFAAMKHGI-UHFFFAOYSA-N
MW508.04 g/mol
LogP5.37
Rot. Bonds7

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

3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 145378335) has the molecular formula C28H31ClFN5O and a molecular weight of 508.04 g/mol. Its IUPAC name is 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID145378335
Molecular FormulaC28H31ClFN5O
Molecular Weight508.04 g/mol
Exact Mass507.22
IUPAC Name3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCC1CN(c2nc(OCCCN(C)C)nc3c(F)c(-c4cccc5ccccc45)c(Cl)cc23)CCN1
InChIInChI=1S/C28H31ClFN5O/c1-18-17-35(14-12-31-18)27-22-16-23(29)24(21-11-6-9-19-8-4-5-10-20(19)21)25(30)26(22)32-28(33-27)36-15-7-13-34(2)3/h4-6,8-11,16,18,31H,7,12-15,17H2,1-3H3
InChIKeyKSQMERFAAMKHGI-UHFFFAOYSA-N
XLogP5.37
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.37
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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087473
4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 153177586
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline
CID 170117215
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
CID 175744381
6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline
CID 170094617
3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine
CID 170101049
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[methyl(propyl)amino]ethoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170387180
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170095925
4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol
CID 170092218
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-(dimethylamino)-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386808
4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961417
1-[4-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170096588

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine (CID 145378335) is 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine is CC1CN(c2nc(OCCCN(C)C)nc3c(F)c(-c4cccc5ccccc45)c(Cl)cc23)CCN1.
What is the InChIKey of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is KSQMERFAAMKHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O/c1-18-17-35(14-12-31-18)27-22-16-23(29)24(21-11-6-9-19-8-4-5-10-20(19)21)25(30)26(22)32-28(33-27)36-15-7-13-34(2)3/h4-6,8-11,16,18,31H,7,12-15,17H2,1-3H3.
What are the key properties of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 508.04 g/mol, XLogP of 5.37, 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-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145378335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).