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

C27H34ClN7O3 — CID 134819517

IUPAC3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3C)nc3nc(C4NOC(=O)N4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C27H34ClN7O3/c1-15-7-9-18(10-8-15)14-35-22-21(19-5-4-6-20(28)13-19)29-24(25-32-27(36)38-33-25)30-23(22)31-26(35)34-11-12-37-17(3)16(34)2/h4-6,13,15-18,25,33H,7-12,14H2,1-3H3,(H,32,36)/t15?,16-,17-,18?,25?/m1/s1
InChIKeyKARFAOHVPUGJTF-BZFDULAGSA-N
MW540.07 g/mol
LogP4.83
Rot. Bonds5

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

3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819517) has the molecular formula C27H34ClN7O3 and a molecular weight of 540.07 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819517
Molecular FormulaC27H34ClN7O3
Molecular Weight540.07 g/mol
Exact Mass539.24
IUPAC Name3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3C)nc3nc(C4NOC(=O)N4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C27H34ClN7O3/c1-15-7-9-18(10-8-15)14-35-22-21(19-5-4-6-20(28)13-19)29-24(25-32-27(36)38-33-25)30-23(22)31-26(35)34-11-12-37-17(3)16(34)2/h4-6,13,15-18,25,33H,7-12,14H2,1-3H3,(H,32,36)/t15?,16-,17-,18?,25?/m1/s1
InChIKeyKARFAOHVPUGJTF-BZFDULAGSA-N
XLogP4.83
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.07
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819515
3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819676
3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819540
3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819526
3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632401
3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819709
2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-1,2,4-oxadiazolidin-3-yl)purin-8-yl]-1-fluoroethyl]benzonitrile
CID 134819721
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
CID 118558979
(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468558
3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684064
5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319354

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819517) is 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3C)nc3nc(C4NOC(=O)N4)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is KARFAOHVPUGJTF-BZFDULAGSA-N. The full InChI is InChI=1S/C27H34ClN7O3/c1-15-7-9-18(10-8-15)14-35-22-21(19-5-4-6-20(28)13-19)29-24(25-32-27(36)38-33-25)30-23(22)31-26(35)34-11-12-37-17(3)16(34)2/h4-6,13,15-18,25,33H,7-12,14H2,1-3H3,(H,32,36)/t15?,16-,17-,18?,25?/m1/s1.
What are the key properties of 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 540.07 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).