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

C30H33ClN8O3 — CID 134819521

IUPAC3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4ccnc(Cl)c4)c32)CC1
InChIInChI=1S/C30H33ClN8O3/c1-18-7-9-19(10-8-18)16-39-25-24(21-11-12-32-23(31)15-21)33-27(28-36-30(40)42-37-28)34-26(25)35-29(39)38-13-14-41-17-22(38)20-5-3-2-4-6-20/h2-6,11-12,15,18-19,22,28,37H,7-10,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,22-,28?/m0/s1
InChIKeyDBYYGSSYBCUKKP-VJHPIBRESA-N
MW589.10 g/mol
LogP5.19
Rot. Bonds6

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

3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819521) has the molecular formula C30H33ClN8O3 and a molecular weight of 589.10 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819521
Molecular FormulaC30H33ClN8O3
Molecular Weight589.10 g/mol
Exact Mass588.24
IUPAC Name3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4ccnc(Cl)c4)c32)CC1
InChIInChI=1S/C30H33ClN8O3/c1-18-7-9-19(10-8-18)16-39-25-24(21-11-12-32-23(31)15-21)33-27(28-36-30(40)42-37-28)34-26(25)35-29(39)38-13-14-41-17-22(38)20-5-3-2-4-6-20/h2-6,11-12,15,18-19,22,28,37H,7-10,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,22-,28?/m0/s1
InChIKeyDBYYGSSYBCUKKP-VJHPIBRESA-N
XLogP5.19
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819521) is 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4ccnc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is DBYYGSSYBCUKKP-VJHPIBRESA-N. The full InChI is InChI=1S/C30H33ClN8O3/c1-18-7-9-19(10-8-18)16-39-25-24(21-11-12-32-23(31)15-21)33-27(28-36-30(40)42-37-28)34-26(25)35-29(39)38-13-14-41-17-22(38)20-5-3-2-4-6-20/h2-6,11-12,15,18-19,22,28,37H,7-10,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,22-,28?/m0/s1.
What are the key properties of 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 589.10 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).