9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine

C23H22ClN7O — CID 170724614

IUPAC9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H22ClN7O/c1-16-3-2-4-17(13-16)14-26-29-21-20-22(28-23(27-21)30-9-11-32-12-10-30)31(15-25-20)19-7-5-18(24)6-8-19/h2-8,13-15H,9-12H2,1H3,(H,27,28,29)/b26-14+
InChIKeyOCOKKHSLJRTQKN-VULFUBBASA-N
MW447.93 g/mol
LogP4.06
Rot. Bonds5

About 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine

9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine (PubChem CID 170724614) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound Name9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine
PubChem CID170724614
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H22ClN7O/c1-16-3-2-4-17(13-16)14-26-29-21-20-22(28-23(27-21)30-9-11-32-12-10-30)31(15-25-20)19-7-5-18(24)6-8-19/h2-8,13-15H,9-12H2,1H3,(H,27,28,29)/b26-14+
InChIKeyOCOKKHSLJRTQKN-VULFUBBASA-N
XLogP4.06
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.06
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

N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine
CID 170724712
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
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
2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 170724542
N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-8-phenylquinazolin-4-amine
CID 170724764
9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 118410510
(E)-1-(3-methylphenyl)-N-(2-morpholin-4-yl-6-phenylmethoxypurin-9-yl)methanimine
CID 170724680
1-[[5-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]cyclopropane-1-carbonitrile
CID 172568809
4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3959096

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine (CID 170724614) is 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3-c2ccc(Cl)cc2)c1.
What is the InChIKey of 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine?
The InChIKey is OCOKKHSLJRTQKN-VULFUBBASA-N. The full InChI is InChI=1S/C23H22ClN7O/c1-16-3-2-4-17(13-16)14-26-29-21-20-22(28-23(27-21)30-9-11-32-12-10-30)31(15-25-20)19-7-5-18(24)6-8-19/h2-8,13-15H,9-12H2,1H3,(H,27,28,29)/b26-14+.
What are the key properties of 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine?
9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine has a molecular weight of 447.93 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 170724614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).