1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine

C23H26ClFN4 — CID 141222042

IUPAC1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine
SMILESCCCN1CN(Cc2ccc(Cl)cc2)C=C2C1=NC(CC)N2c1ccc(F)cc1
InChIInChI=1S/C23H26ClFN4/c1-3-13-28-16-27(14-17-5-7-18(24)8-6-17)15-21-23(28)26-22(4-2)29(21)20-11-9-19(25)10-12-20/h5-12,15,22H,3-4,13-14,16H2,1-2H3
InChIKeyGQOJERXTIGHRAL-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.46
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine

1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine (PubChem CID 141222042) has the molecular formula C23H26ClFN4 and a molecular weight of 412.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine
PubChem CID141222042
Molecular FormulaC23H26ClFN4
Molecular Weight412.94 g/mol
Exact Mass412.18
IUPAC Name1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine
SMILESCCCN1CN(Cc2ccc(Cl)cc2)C=C2C1=NC(CC)N2c1ccc(F)cc1
InChIInChI=1S/C23H26ClFN4/c1-3-13-28-16-27(14-17-5-7-18(24)8-6-17)15-21-23(28)26-22(4-2)29(21)20-11-9-19(25)10-12-20/h5-12,15,22H,3-4,13-14,16H2,1-2H3
InChIKeyGQOJERXTIGHRAL-UHFFFAOYSA-N
XLogP5.46
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine (CID 141222042) is 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine is CCCN1CN(Cc2ccc(Cl)cc2)C=C2C1=NC(CC)N2c1ccc(F)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine?
The InChIKey is GQOJERXTIGHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4/c1-3-13-28-16-27(14-17-5-7-18(24)8-6-17)15-21-23(28)26-22(4-2)29(21)20-11-9-19(25)10-12-20/h5-12,15,22H,3-4,13-14,16H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine?
1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine has a molecular weight of 412.94 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-ethyl-7-(4-fluorophenyl)-3-propyl-2,8-dihydropurine is sourced from PubChem (CID 141222042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).