3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C28H28ClF2N7O2 — CID 134819689

IUPAC3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H28ClF2N7O2/c1-15-7-9-16(10-8-15)14-38-22-21(17-11-18(29)13-32-12-17)33-24(25-36-27(39)40-37-25)34-23(22)35-26(38)28(2,31)19-5-3-4-6-20(19)30/h3-6,11-13,15-16,25,37H,7-10,14H2,1-2H3,(H,36,39)
InChIKeyRWTJNSYEMVHJSK-UHFFFAOYSA-N
MW568.03 g/mol
LogP5.98
Rot. Bonds6

About 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819689) has the molecular formula C28H28ClF2N7O2 and a molecular weight of 568.03 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819689
Molecular FormulaC28H28ClF2N7O2
Molecular Weight568.03 g/mol
Exact Mass567.20
IUPAC Name3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H28ClF2N7O2/c1-15-7-9-16(10-8-15)14-38-22-21(17-11-18(29)13-32-12-17)33-24(25-36-27(39)40-37-25)34-23(22)35-26(38)28(2,31)19-5-3-4-6-20(19)30/h3-6,11-13,15-16,25,37H,7-10,14H2,1-2H3,(H,36,39)
InChIKeyRWTJNSYEMVHJSK-UHFFFAOYSA-N
XLogP5.98
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819689) is 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is RWTJNSYEMVHJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O2/c1-15-7-9-16(10-8-15)14-38-22-21(17-11-18(29)13-32-12-17)33-24(25-36-27(39)40-37-25)34-23(22)35-26(38)28(2,31)19-5-3-4-6-20(19)30/h3-6,11-13,15-16,25,37H,7-10,14H2,1-2H3,(H,36,39).
What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 568.03 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).