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

C31H35ClN8O3 — CID 134819548

IUPAC3-[6-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1ncc(Cl)cc1-c1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c12
InChIInChI=1S/C31H35ClN8O3/c1-18-8-10-20(11-9-18)16-40-26-25(23-14-22(32)15-33-19(23)2)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-12-13-42-17-24(39)21-6-4-3-5-7-21/h3-7,14-15,18,20,24,29,38H,8-13,16-17H2,1-2H3,(H,37,41)/t18?,20?,24-,29?/m0/s1
InChIKeyULPMVNGNWRBJHL-SFJDMRAGSA-N
MW603.13 g/mol
LogP5.50
Rot. Bonds6

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

3-[6-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819548) has the molecular formula C31H35ClN8O3 and a molecular weight of 603.13 g/mol. Its IUPAC name is 3-[6-(5-chloro-2-methyl-3-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-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819548
Molecular FormulaC31H35ClN8O3
Molecular Weight603.13 g/mol
Exact Mass602.25
IUPAC Name3-[6-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1ncc(Cl)cc1-c1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c12
InChIInChI=1S/C31H35ClN8O3/c1-18-8-10-20(11-9-18)16-40-26-25(23-14-22(32)15-33-19(23)2)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-12-13-42-17-24(39)21-6-4-3-5-7-21/h3-7,14-15,18,20,24,29,38H,8-13,16-17H2,1-2H3,(H,37,41)/t18?,20?,24-,29?/m0/s1
InChIKeyULPMVNGNWRBJHL-SFJDMRAGSA-N
XLogP5.50
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.13
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[6-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]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-2-methyl-3-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-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819548) is 3-[6-(5-chloro-2-methyl-3-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-(5-chloro-2-methyl-3-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-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1ncc(Cl)cc1-c1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c12.
What is the InChIKey of 3-[6-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is ULPMVNGNWRBJHL-SFJDMRAGSA-N. The full InChI is InChI=1S/C31H35ClN8O3/c1-18-8-10-20(11-9-18)16-40-26-25(23-14-22(32)15-33-19(23)2)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-12-13-42-17-24(39)21-6-4-3-5-7-21/h3-7,14-15,18,20,24,29,38H,8-13,16-17H2,1-2H3,(H,37,41)/t18?,20?,24-,29?/m0/s1.
What are the key properties of 3-[6-(5-chloro-2-methyl-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(5-chloro-2-methyl-3-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 603.13 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-2-methyl-3-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 134819548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).