6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine

C25H24ClFN6 — CID 170100423

IUPAC6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine
SMILES[H]/N=C/CNc1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3cccc4ccccc34)c(Cl)cc12
InChIInChI=1S/C25H24ClFN6/c1-32(2)16-13-33(14-16)25-30-23-19(24(31-25)29-11-10-28)12-20(26)21(22(23)27)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12,16,28H,11,13-14H2,1-2H3,(H,29,30,31)/b28-10+
InChIKeyLPTAFYUUFAGKHN-ORBVJSQLSA-N
MW462.96 g/mol
LogP5.05
Rot. Bonds6

About 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine

6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine (PubChem CID 170100423) has the molecular formula C25H24ClFN6 and a molecular weight of 462.96 g/mol. Its IUPAC name is 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine
PubChem CID170100423
Molecular FormulaC25H24ClFN6
Molecular Weight462.96 g/mol
Exact Mass462.17
IUPAC Name6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine
SMILES[H]/N=C/CNc1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3cccc4ccccc34)c(Cl)cc12
InChIInChI=1S/C25H24ClFN6/c1-32(2)16-13-33(14-16)25-30-23-19(24(31-25)29-11-10-28)12-20(26)21(22(23)27)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12,16,28H,11,13-14H2,1-2H3,(H,29,30,31)/b28-10+
InChIKeyLPTAFYUUFAGKHN-ORBVJSQLSA-N
XLogP5.05
TPSA68.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-8-fluoro-4-methyl-7-naphthalen-1-ylquinazolin-2-yl)-N,N-dimethylazetidin-3-amine
CID 170095993
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
1-[4-(3-azabicyclo[4.1.0]heptan-6-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170095057
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
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175744424
8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol
CID 170094474
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol
CID 170086707
1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide
CID 175442740
4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170094405
4-[6-chloro-4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961439
4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170086937
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol
CID 174097542

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine?
The IUPAC name of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine (CID 170100423) is 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine?
The canonical SMILES for 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine is [H]/N=C/CNc1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3cccc4ccccc34)c(Cl)cc12.
What is the InChIKey of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine?
The InChIKey is LPTAFYUUFAGKHN-ORBVJSQLSA-N. The full InChI is InChI=1S/C25H24ClFN6/c1-32(2)16-13-33(14-16)25-30-23-19(24(31-25)29-11-10-28)12-20(26)21(22(23)27)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12,16,28H,11,13-14H2,1-2H3,(H,29,30,31)/b28-10+.
What are the key properties of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine?
6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine has a molecular weight of 462.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine is sourced from PubChem (CID 170100423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).