7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione

C22H28N6O2 — CID 94189292

IUPAC7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
SMILESCCCCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H28N6O2/c1-4-5-6-10-15-28-18-19(27(3)22(30)24-20(18)29)23-21(28)26-25-16(2)13-14-17-11-8-7-9-12-17/h7-9,11-14H,4-6,10,15H2,1-3H3,(H,23,26)(H,24,29,30)/b14-13+,25-16+
InChIKeyXPZPDHLHBFYHIM-JBGDTLJESA-N
MW408.51 g/mol
LogP3.50
Rot. Bonds9

About 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione

7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione (PubChem CID 94189292) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
PubChem CID94189292
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
SMILESCCCCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H28N6O2/c1-4-5-6-10-15-28-18-19(27(3)22(30)24-20(18)29)23-21(28)26-25-16(2)13-14-17-11-8-7-9-12-17/h7-9,11-14H,4-6,10,15H2,1-3H3,(H,23,26)(H,24,29,30)/b14-13+,25-16+
InChIKeyXPZPDHLHBFYHIM-JBGDTLJESA-N
XLogP3.50
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hexyl-3-methyl-8-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 51056282
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 3107477
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione (CID 94189292) is 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione is CCCCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is XPZPDHLHBFYHIM-JBGDTLJESA-N. The full InChI is InChI=1S/C22H28N6O2/c1-4-5-6-10-15-28-18-19(27(3)22(30)24-20(18)29)23-21(28)26-25-16(2)13-14-17-11-8-7-9-12-17/h7-9,11-14H,4-6,10,15H2,1-3H3,(H,23,26)(H,24,29,30)/b14-13+,25-16+.
What are the key properties of 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 408.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 94189292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).