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

C27H42N8O3 — CID 134819427

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3[C@H](C)COC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H42N8O3/c1-15-8-10-19(11-9-15)12-34-21-22(28-18(4)20-6-5-7-20)29-24(25-32-27(36)38-33-25)30-23(21)31-26(34)35-16(2)13-37-14-17(35)3/h15-20,25,33H,5-14H2,1-4H3,(H,32,36)(H,28,29,30)/t15?,16-,17-,18-,19?,25?/m1/s1
InChIKeyKEHVORNGAKGTLL-WZJKUGFHSA-N
MW526.69 g/mol
LogP4.11
Rot. Bonds7

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819427) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819427
Molecular FormulaC27H42N8O3
Molecular Weight526.69 g/mol
Exact Mass526.34
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3[C@H](C)COC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H42N8O3/c1-15-8-10-19(11-9-15)12-34-21-22(28-18(4)20-6-5-7-20)29-24(25-32-27(36)38-33-25)30-23(21)31-26(34)35-16(2)13-37-14-17(35)3/h15-20,25,33H,5-14H2,1-4H3,(H,32,36)(H,28,29,30)/t15?,16-,17-,18-,19?,25?/m1/s1
InChIKeyKEHVORNGAKGTLL-WZJKUGFHSA-N
XLogP4.11
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-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-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819427) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3[C@H](C)COC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is KEHVORNGAKGTLL-WZJKUGFHSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-15-8-10-19(11-9-15)12-34-21-22(28-18(4)20-6-5-7-20)29-24(25-32-27(36)38-33-25)30-23(21)31-26(34)35-16(2)13-37-14-17(35)3/h15-20,25,33H,5-14H2,1-4H3,(H,32,36)(H,28,29,30)/t15?,16-,17-,18-,19?,25?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 526.69 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).