7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

C17H18ClN7O2 — CID 3738631

IUPAC7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCC(Cl)=CCn1c(NN=Cc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18ClN7O2/c1-11(18)6-8-25-13-14(23(2)17(27)24(3)15(13)26)21-16(25)22-20-10-12-5-4-7-19-9-12/h4-7,9-10H,8H2,1-3H3,(H,21,22)
InChIKeyNEVHEHCEXDPUEQ-UHFFFAOYSA-N
MW387.83 g/mol
LogP1.42
Rot. Bonds5

About 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 3738631) has the molecular formula C17H18ClN7O2 and a molecular weight of 387.83 g/mol. Its IUPAC name is 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
PubChem CID3738631
Molecular FormulaC17H18ClN7O2
Molecular Weight387.83 g/mol
Exact Mass387.12
IUPAC Name7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCC(Cl)=CCn1c(NN=Cc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18ClN7O2/c1-11(18)6-8-25-13-14(23(2)17(27)24(3)15(13)26)21-16(25)22-20-10-12-5-4-7-19-9-12/h4-7,9-10H,8H2,1-3H3,(H,21,22)
InChIKeyNEVHEHCEXDPUEQ-UHFFFAOYSA-N
XLogP1.42
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 92912363
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 41243677
1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 45498265
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 27545556
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 1416639
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (CID 3738631) is 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is CC(Cl)=CCn1c(NN=Cc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The InChIKey is NEVHEHCEXDPUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O2/c1-11(18)6-8-25-13-14(23(2)17(27)24(3)15(13)26)21-16(25)22-20-10-12-5-4-7-19-9-12/h4-7,9-10H,8H2,1-3H3,(H,21,22).
What are the key properties of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 387.83 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 3738631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).