6-chloro-9-(5,5-difluoropent-4-enyl)purine

C10H9ClF2N4 — CID 57168713

IUPAC6-chloro-9-(5,5-difluoropent-4-enyl)purine
SMILESFC(F)=CCCCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C10H9ClF2N4/c11-9-8-10(15-5-14-9)17(6-16-8)4-2-1-3-7(12)13/h3,5-6H,1-2,4H2
InChIKeyOKIFXYVUUYKUOY-UHFFFAOYSA-N
MW258.66 g/mol
LogP3.04
Rot. Bonds4

About 6-chloro-9-(5,5-difluoropent-4-enyl)purine

6-chloro-9-(5,5-difluoropent-4-enyl)purine (PubChem CID 57168713) has the molecular formula C10H9ClF2N4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 6-chloro-9-(5,5-difluoropent-4-enyl)purine.

Molecular Properties

Compound Name6-chloro-9-(5,5-difluoropent-4-enyl)purine
PubChem CID57168713
Molecular FormulaC10H9ClF2N4
Molecular Weight258.66 g/mol
Exact Mass258.05
IUPAC Name6-chloro-9-(5,5-difluoropent-4-enyl)purine
SMILESFC(F)=CCCCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C10H9ClF2N4/c11-9-8-10(15-5-14-9)17(6-16-8)4-2-1-3-7(12)13/h3,5-6H,1-2,4H2
InChIKeyOKIFXYVUUYKUOY-UHFFFAOYSA-N
XLogP3.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-9-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]purine
CID 21493397
6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine
CID 21493411
[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid
CID 46844941
2,6-dichloro-9-[(E)-hept-4-enyl]purine
CID 18440611
[(1S,2R)-2-[(6-chloropurin-9-yl)methyl]cyclopentyl]methanol
CID 15450648
6-chloro-9-(6-chloropurin-9-yl)oxypurine
CID 174748519
6-chloro-9-[(4-ethynylphenyl)methyl]purine
CID 166817447
6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine
CID 175947897
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol
CID 25121590
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(5,5-difluoropent-4-enyl)purine?
The IUPAC name of 6-chloro-9-(5,5-difluoropent-4-enyl)purine (CID 57168713) is 6-chloro-9-(5,5-difluoropent-4-enyl)purine.
What is the SMILES notation for 6-chloro-9-(5,5-difluoropent-4-enyl)purine?
The canonical SMILES for 6-chloro-9-(5,5-difluoropent-4-enyl)purine is FC(F)=CCCCn1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-(5,5-difluoropent-4-enyl)purine?
The InChIKey is OKIFXYVUUYKUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N4/c11-9-8-10(15-5-14-9)17(6-16-8)4-2-1-3-7(12)13/h3,5-6H,1-2,4H2.
What are the key properties of 6-chloro-9-(5,5-difluoropent-4-enyl)purine?
6-chloro-9-(5,5-difluoropent-4-enyl)purine has a molecular weight of 258.66 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(5,5-difluoropent-4-enyl)purine is sourced from PubChem (CID 57168713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).