6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid

C28H26ClF2N5O2 — CID 134468686

IUPAC6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
SMILESC=CC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H26ClF2N5O2/c1-3-16-8-10-17(11-9-16)15-36-23-22(18-12-19(29)14-32-13-18)33-25(26(37)38)34-24(23)35-27(36)28(2,31)20-6-4-5-7-21(20)30/h3-7,12-14,16-17H,1,8-11,15H2,2H3,(H,37,38)
InChIKeyRSERKWIBLQBBHC-UHFFFAOYSA-N
MW538.00 g/mol
LogP6.60
Rot. Bonds7

About 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid

6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid (PubChem CID 134468686) has the molecular formula C28H26ClF2N5O2 and a molecular weight of 538.00 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
PubChem CID134468686
Molecular FormulaC28H26ClF2N5O2
Molecular Weight538.00 g/mol
Exact Mass537.17
IUPAC Name6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
SMILESC=CC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H26ClF2N5O2/c1-3-16-8-10-17(11-9-16)15-36-23-22(18-12-19(29)14-32-13-18)33-25(26(37)38)34-24(23)35-27(36)28(2,31)20-6-4-5-7-21(20)30/h3-7,12-14,16-17H,1,8-11,15H2,2H3,(H,37,38)
InChIKeyRSERKWIBLQBBHC-UHFFFAOYSA-N
XLogP6.60
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid?
The IUPAC name of 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid (CID 134468686) is 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid is C=CC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid?
The InChIKey is RSERKWIBLQBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O2/c1-3-16-8-10-17(11-9-16)15-36-23-22(18-12-19(29)14-32-13-18)33-25(26(37)38)34-24(23)35-27(36)28(2,31)20-6-4-5-7-21(20)30/h3-7,12-14,16-17H,1,8-11,15H2,2H3,(H,37,38).
What are the key properties of 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid?
6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid has a molecular weight of 538.00 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid is sourced from PubChem (CID 134468686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).