4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine

C29H35FN6 — CID 170116461

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1ncccnc(-c2cccc3ccccc23)c(F)c(N2CC3CCC(C2)N3)n1
InChIInChI=1S/C29H35FN6/c1-35(2)18-6-5-13-26-31-16-8-17-32-28(25-12-7-10-21-9-3-4-11-24(21)25)27(30)29(34-26)36-19-22-14-15-23(20-36)33-22/h3-4,7-12,16-17,22-23,33H,5-6,13-15,18-20H2,1-2H3/b16-8-,17-8+,28-27+,29-27-,31-16-,31-26-,32-17+,32-28-,34-26+,34-29-
InChIKeyGVSNHRZSZUZZGC-LARFQBETSA-N
MW486.64 g/mol
LogP4.78
Rot. Bonds7

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine (PubChem CID 170116461) has the molecular formula C29H35FN6 and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine
PubChem CID170116461
Molecular FormulaC29H35FN6
Molecular Weight486.64 g/mol
Exact Mass486.29
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1ncccnc(-c2cccc3ccccc23)c(F)c(N2CC3CCC(C2)N3)n1
InChIInChI=1S/C29H35FN6/c1-35(2)18-6-5-13-26-31-16-8-17-32-28(25-12-7-10-21-9-3-4-11-24(21)25)27(30)29(34-26)36-19-22-14-15-23(20-36)33-22/h3-4,7-12,16-17,22-23,33H,5-6,13-15,18-20H2,1-2H3/b16-8-,17-8+,28-27+,29-27-,31-16-,31-26-,32-17+,32-28-,34-26+,34-29-
InChIKeyGVSNHRZSZUZZGC-LARFQBETSA-N
XLogP4.78
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine (CID 170116461) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCCc1ncccnc(-c2cccc3ccccc23)c(F)c(N2CC3CCC(C2)N3)n1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is GVSNHRZSZUZZGC-LARFQBETSA-N. The full InChI is InChI=1S/C29H35FN6/c1-35(2)18-6-5-13-26-31-16-8-17-32-28(25-12-7-10-21-9-3-4-11-24(21)25)27(30)29(34-26)36-19-22-14-15-23(20-36)33-22/h3-4,7-12,16-17,22-23,33H,5-6,13-15,18-20H2,1-2H3/b16-8-,17-8+,28-27+,29-27-,31-16-,31-26-,32-17+,32-28-,34-26+,34-29-.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 486.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 170116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).