5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine

C34H32FN7O4S2 — CID 11763864

IUPAC5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESC/C(=N\Nc1nc(Nc2ccccc2)nc(N/N=C(\C)c2ccc(S(C)(=O)=O)cc2)c1-c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C34H32FN7O4S2/c1-22(24-13-17-29(18-14-24)47(3,43)44)39-41-32-31(26-9-8-10-27(35)21-26)33(38-34(37-32)36-28-11-6-5-7-12-28)42-40-23(2)25-15-19-30(20-16-25)48(4,45)46/h5-21H,1-4H3,(H3,36,37,38,41,42)/b39-22+,40-23+
InChIKeyFZJAICNCZYPBGI-YGLZRDFESA-N
MW685.81 g/mol
LogP6.51
Rot. Bonds11

About 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine

5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 11763864) has the molecular formula C34H32FN7O4S2 and a molecular weight of 685.81 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID11763864
Molecular FormulaC34H32FN7O4S2
Molecular Weight685.81 g/mol
Exact Mass685.19
IUPAC Name5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESC/C(=N\Nc1nc(Nc2ccccc2)nc(N/N=C(\C)c2ccc(S(C)(=O)=O)cc2)c1-c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C34H32FN7O4S2/c1-22(24-13-17-29(18-14-24)47(3,43)44)39-41-32-31(26-9-8-10-27(35)21-26)33(38-34(37-32)36-28-11-6-5-7-12-28)42-40-23(2)25-15-19-30(20-16-25)48(4,45)46/h5-21H,1-4H3,(H3,36,37,38,41,42)/b39-22+,40-23+
InChIKeyFZJAICNCZYPBGI-YGLZRDFESA-N
XLogP6.51
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine (CID 11763864) is 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine is C/C(=N\Nc1nc(Nc2ccccc2)nc(N/N=C(\C)c2ccc(S(C)(=O)=O)cc2)c1-c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is FZJAICNCZYPBGI-YGLZRDFESA-N. The full InChI is InChI=1S/C34H32FN7O4S2/c1-22(24-13-17-29(18-14-24)47(3,43)44)39-41-32-31(26-9-8-10-27(35)21-26)33(38-34(37-32)36-28-11-6-5-7-12-28)42-40-23(2)25-15-19-30(20-16-25)48(4,45)46/h5-21H,1-4H3,(H3,36,37,38,41,42)/b39-22+,40-23+.
What are the key properties of 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 685.81 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 11763864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).