N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine

C24H25FN6O — CID 46932036

IUPACN-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCCc3[nH]nc4nc(NCCc5ccc(F)cc5)nc2c34)cc1
InChIInChI=1S/C24H25FN6O/c1-32-19-10-6-17(7-11-19)15-31-14-2-3-20-21-22(30-29-20)27-24(28-23(21)31)26-13-12-16-4-8-18(25)9-5-16/h4-11H,2-3,12-15H2,1H3,(H2,26,27,28,29,30)
InChIKeyIJKQBJDFWXMPRY-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine

N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine (PubChem CID 46932036) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine
PubChem CID46932036
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCCc3[nH]nc4nc(NCCc5ccc(F)cc5)nc2c34)cc1
InChIInChI=1S/C24H25FN6O/c1-32-19-10-6-17(7-11-19)15-31-14-2-3-20-21-22(30-29-20)27-24(28-23(21)31)26-13-12-16-4-8-18(25)9-5-16/h4-11H,2-3,12-15H2,1H3,(H2,26,27,28,29,30)
InChIKeyIJKQBJDFWXMPRY-UHFFFAOYSA-N
XLogP4.11
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
CID 59506429
ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid
CID 159502891
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808282
4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 23787587
4-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 12790440
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53370738
N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544800
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[(4-phenoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 67545236
2-[2-(4-fluorophenyl)ethylamino]-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330842
6-N-[2-(4-fluorophenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860201
5-fluoro-N-[2-(4-methoxyphenyl)ethyl]pyridin-2-amine
CID 61311581

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine (CID 46932036) is N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine is COc1ccc(CN2CCCc3[nH]nc4nc(NCCc5ccc(F)cc5)nc2c34)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine?
The InChIKey is IJKQBJDFWXMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-32-19-10-6-17(7-11-19)15-31-14-2-3-20-21-22(30-29-20)27-24(28-23(21)31)26-13-12-16-4-8-18(25)9-5-16/h4-11H,2-3,12-15H2,1H3,(H2,26,27,28,29,30).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine?
N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine has a molecular weight of 432.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine is sourced from PubChem (CID 46932036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).