N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine

C24H22F3N7O — CID 170724712

IUPACN-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine
SMILESCc1cccc(C=NNc2nc(N3CCOCC3)nc3c2ncn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H22F3N7O/c1-16-3-2-4-17(13-16)14-29-32-21-20-22(31-23(30-21)33-9-11-35-12-10-33)34(15-28-20)19-7-5-18(6-8-19)24(25,26)27/h2-8,13-15H,9-12H2,1H3,(H,30,31,32)
InChIKeyWMBUVNIVDKMCII-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.43
Rot. Bonds5

About N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine

N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine (PubChem CID 170724712) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine
PubChem CID170724712
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC NameN-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine
SMILESCc1cccc(C=NNc2nc(N3CCOCC3)nc3c2ncn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H22F3N7O/c1-16-3-2-4-17(13-16)14-29-32-21-20-22(31-23(30-21)33-9-11-35-12-10-33)34(15-28-20)19-7-5-18(6-8-19)24(25,26)27/h2-8,13-15H,9-12H2,1H3,(H,30,31,32)
InChIKeyWMBUVNIVDKMCII-UHFFFAOYSA-N
XLogP4.43
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine?
The IUPAC name of N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine (CID 170724712) is N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine.
What is the SMILES notation for N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine?
The canonical SMILES for N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine is Cc1cccc(C=NNc2nc(N3CCOCC3)nc3c2ncn3-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine?
The InChIKey is WMBUVNIVDKMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-16-3-2-4-17(13-16)14-29-32-21-20-22(31-23(30-21)33-9-11-35-12-10-33)34(15-28-20)19-7-5-18(6-8-19)24(25,26)27/h2-8,13-15H,9-12H2,1H3,(H,30,31,32).
What are the key properties of N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine?
N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine has a molecular weight of 481.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine is sourced from PubChem (CID 170724712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).