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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Related Compounds

9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine
CID 170724614
4-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1H-pyridin-2-one
CID 170724540
N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine
CID 170724779
N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 170724562
2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 170724542
N,N-dimethyl-4-[6-[2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxamide
CID 175967256
N-(3-chlorophenyl)-9-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine
CID 170724596
N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-8-phenylquinazolin-4-amine
CID 170724764
4,6-dimorpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazin-2-amine
CID 3096178
9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 118410510
[2-morpholin-4-yl-9-[2-(trifluoromethyl)-4-pyridinyl]purin-6-yl]hydrazine
CID 170724597
(E)-1-(3-methylphenyl)-N-(2-morpholin-4-yl-6-phenylmethoxypurin-9-yl)methanimine
CID 170724680

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).