8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C24H23FN6O2 — CID 6505488

IUPAC8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C3/CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-10-12-17(25)13-11-15)23(26-21)28-27-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13H,5,7,9,14H2,1-2H3,(H,26,28)/b27-19-
InChIKeyDPQZJHQLTOUGPF-DIBXZPPDSA-N
MW446.49 g/mol
LogP2.77
Rot. Bonds4

About 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6505488) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID6505488
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C3/CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-10-12-17(25)13-11-15)23(26-21)28-27-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13H,5,7,9,14H2,1-2H3,(H,26,28)/b27-19-
InChIKeyDPQZJHQLTOUGPF-DIBXZPPDSA-N
XLogP2.77
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.77
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

8-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1383191
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
7-[(4-fluorophenyl)methyl]-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3821375
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 1077752
8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4874777
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 17071833
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclopropanecarboxamide
CID 43814353

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 6505488) is 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N/N=C3/CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DPQZJHQLTOUGPF-DIBXZPPDSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-10-12-17(25)13-11-15)23(26-21)28-27-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13H,5,7,9,14H2,1-2H3,(H,26,28)/b27-19-.
What are the key properties of 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 446.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6505488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).