7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione

C20H16FN7O5 — CID 71961815

IUPAC7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=CC=Cc1ccc([N+](=O)[O-])o1)n2Cc1ccc(F)cc1
InChIInChI=1S/C20H16FN7O5/c1-26-17-16(18(29)24-20(26)30)27(11-12-4-6-13(21)7-5-12)19(23-17)25-22-10-2-3-14-8-9-15(33-14)28(31)32/h2-10H,11H2,1H3,(H,23,25)(H,24,29,30)
InChIKeyLRTLSUWRDWRKBH-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.22
Rot. Bonds7

About 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione

7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione (PubChem CID 71961815) has the molecular formula C20H16FN7O5 and a molecular weight of 453.39 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione
PubChem CID71961815
Molecular FormulaC20H16FN7O5
Molecular Weight453.39 g/mol
Exact Mass453.12
IUPAC Name7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=CC=Cc1ccc([N+](=O)[O-])o1)n2Cc1ccc(F)cc1
InChIInChI=1S/C20H16FN7O5/c1-26-17-16(18(29)24-20(26)30)27(11-12-4-6-13(21)7-5-12)19(23-17)25-22-10-2-3-14-8-9-15(33-14)28(31)32/h2-10H,11H2,1H3,(H,23,25)(H,24,29,30)
InChIKeyLRTLSUWRDWRKBH-UHFFFAOYSA-N
XLogP2.22
TPSA153.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136671398
8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4552354
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135580283
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 1420962
7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 22303658
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione (CID 71961815) is 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN=CC=Cc1ccc([N+](=O)[O-])o1)n2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is LRTLSUWRDWRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O5/c1-26-17-16(18(29)24-20(26)30)27(11-12-4-6-13(21)7-5-12)19(23-17)25-22-10-2-3-14-8-9-15(33-14)28(31)32/h2-10H,11H2,1H3,(H,23,25)(H,24,29,30).
What are the key properties of 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 453.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 71961815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).