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

C31H35ClN8O3 — CID 134819535

IUPAC3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H35ClN8O3/c1-18-8-10-20(11-9-18)17-40-26-24(22-14-23(32)16-33-15-22)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-12-13-42-19(2)25(39)21-6-4-3-5-7-21/h3-7,14-16,18-20,25,29,38H,8-13,17H2,1-2H3,(H,37,41)/t18?,19-,20?,25+,29?/m1/s1
InChIKeyBBAARZPDWOWXNG-UIRRYOFFSA-N
MW603.13 g/mol
LogP5.58
Rot. Bonds6

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

3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819535) has the molecular formula C31H35ClN8O3 and a molecular weight of 603.13 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819535
Molecular FormulaC31H35ClN8O3
Molecular Weight603.13 g/mol
Exact Mass602.25
IUPAC Name3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H35ClN8O3/c1-18-8-10-20(11-9-18)17-40-26-24(22-14-23(32)16-33-15-22)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-12-13-42-19(2)25(39)21-6-4-3-5-7-21/h3-7,14-16,18-20,25,29,38H,8-13,17H2,1-2H3,(H,37,41)/t18?,19-,20?,25+,29?/m1/s1
InChIKeyBBAARZPDWOWXNG-UIRRYOFFSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-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-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819535) is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is BBAARZPDWOWXNG-UIRRYOFFSA-N. The full InChI is InChI=1S/C31H35ClN8O3/c1-18-8-10-20(11-9-18)17-40-26-24(22-14-23(32)16-33-15-22)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-12-13-42-19(2)25(39)21-6-4-3-5-7-21/h3-7,14-16,18-20,25,29,38H,8-13,17H2,1-2H3,(H,37,41)/t18?,19-,20?,25+,29?/m1/s1.
What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 603.13 g/mol, XLogP of 5.58, 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-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).