8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine

C21H12Cl2F5N5 — CID 123621022

IUPAC8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine
SMILESC=CCC(F)(F)c1ccc(-c2nc(C(F)(F)F)c3[nH]c(-c4cc(Cl)ccc4Cl)nc3n2)cn1
InChIInChI=1S/C21H12Cl2F5N5/c1-2-7-20(24,25)14-6-3-10(9-29-14)17-31-16(21(26,27)28)15-19(32-17)33-18(30-15)12-8-11(22)4-5-13(12)23/h2-6,8-9H,1,7H2,(H,30,31,32,33)
InChIKeyIYUVMVPBRKTSSL-UHFFFAOYSA-N
MW500.26 g/mol
LogP7.08
Rot. Bonds5

About 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine

8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine (PubChem CID 123621022) has the molecular formula C21H12Cl2F5N5 and a molecular weight of 500.26 g/mol. Its IUPAC name is 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine.

Molecular Properties

Compound Name8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine
PubChem CID123621022
Molecular FormulaC21H12Cl2F5N5
Molecular Weight500.26 g/mol
Exact Mass499.04
IUPAC Name8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine
SMILESC=CCC(F)(F)c1ccc(-c2nc(C(F)(F)F)c3[nH]c(-c4cc(Cl)ccc4Cl)nc3n2)cn1
InChIInChI=1S/C21H12Cl2F5N5/c1-2-7-20(24,25)14-6-3-10(9-29-14)17-31-16(21(26,27)28)15-19(32-17)33-18(30-15)12-8-11(22)4-5-13(12)23/h2-6,8-9H,1,7H2,(H,30,31,32,33)
InChIKeyIYUVMVPBRKTSSL-UHFFFAOYSA-N
XLogP7.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.26
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine?
The IUPAC name of 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine (CID 123621022) is 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine.
What is the SMILES notation for 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine?
The canonical SMILES for 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine is C=CCC(F)(F)c1ccc(-c2nc(C(F)(F)F)c3[nH]c(-c4cc(Cl)ccc4Cl)nc3n2)cn1.
What is the InChIKey of 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine?
The InChIKey is IYUVMVPBRKTSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F5N5/c1-2-7-20(24,25)14-6-3-10(9-29-14)17-31-16(21(26,27)28)15-19(32-17)33-18(30-15)12-8-11(22)4-5-13(12)23/h2-6,8-9H,1,7H2,(H,30,31,32,33).
What are the key properties of 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine?
8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine has a molecular weight of 500.26 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine is sourced from PubChem (CID 123621022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).