2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone

C22H19ClN6O — CID 175967421

IUPAC2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone
SMILESCc1cccc(C=NNc2nc(Cl)nc3c2nc(C)n3CC(=O)c2ccccc2)c1
InChIInChI=1S/C22H19ClN6O/c1-14-7-6-8-16(11-14)12-24-28-20-19-21(27-22(23)26-20)29(15(2)25-19)13-18(30)17-9-4-3-5-10-17/h3-12H,13H2,1-2H3,(H,26,27,28)
InChIKeyLMVDZYPLGKXPRQ-UHFFFAOYSA-N
MW418.89 g/mol
LogP4.43
Rot. Bonds6

About 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone

2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone (PubChem CID 175967421) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone
PubChem CID175967421
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone
SMILESCc1cccc(C=NNc2nc(Cl)nc3c2nc(C)n3CC(=O)c2ccccc2)c1
InChIInChI=1S/C22H19ClN6O/c1-14-7-6-8-16(11-14)12-24-28-20-19-21(27-22(23)26-20)29(15(2)25-19)13-18(30)17-9-4-3-5-10-17/h3-12H,13H2,1-2H3,(H,26,27,28)
InChIKeyLMVDZYPLGKXPRQ-UHFFFAOYSA-N
XLogP4.43
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine
CID 170775430
2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine
CID 175967458
2-[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 170724542
9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine
CID 175967432
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
2-(4-benzylpiperazin-1-yl)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3714192
(2S)-2-methoxy-N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenylacetamide
CID 5410616
N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine
CID 175967473
3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid
CID 152677706
2-(4-ethylpiperazin-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 5331709
2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048795
ethane;N-[(E)-(3-methylphenyl)methylideneamino]-2-piperidin-1-ylquinazolin-4-amine
CID 143341789

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone?
The IUPAC name of 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone (CID 175967421) is 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone is Cc1cccc(C=NNc2nc(Cl)nc3c2nc(C)n3CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone?
The InChIKey is LMVDZYPLGKXPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-14-7-6-8-16(11-14)12-24-28-20-19-21(27-22(23)26-20)29(15(2)25-19)13-18(30)17-9-4-3-5-10-17/h3-12H,13H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone?
2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone has a molecular weight of 418.89 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone is sourced from PubChem (CID 175967421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).