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

C27H40N8O3 — CID 90325531

IUPAC5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC(C)C3C)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H40N8O3/c1-15-8-10-19(11-9-15)14-35-21-22(28-16(2)20-6-5-7-20)29-24(25-32-33-27(36)38-25)30-23(21)31-26(35)34-12-13-37-18(4)17(34)3/h15-20H,5-14H2,1-4H3,(H,33,36)(H,28,29,30)/t15?,16-,17?,18?,19?/m1/s1
InChIKeyPHWMILWUUXEUGX-FCKMWZNQSA-N
MW524.67 g/mol
LogP4.21
Rot. Bonds7

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

5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90325531) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90325531
Molecular FormulaC27H40N8O3
Molecular Weight524.67 g/mol
Exact Mass524.32
IUPAC Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC(C)C3C)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H40N8O3/c1-15-8-10-19(11-9-15)14-35-21-22(28-16(2)20-6-5-7-20)29-24(25-32-33-27(36)38-25)30-23(21)31-26(35)34-12-13-37-18(4)17(34)3/h15-20H,5-14H2,1-4H3,(H,33,36)(H,28,29,30)/t15?,16-,17?,18?,19?/m1/s1
InChIKeyPHWMILWUUXEUGX-FCKMWZNQSA-N
XLogP4.21
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(2s)-2-(trifluoromethyl) pyrrolidin-1-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 90325526
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-{[trans-3,3-difluoro-4-methylcyclohexyl]methyl}-8-[(3r)-3-methylmorpholin-4-yl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one (diastereoisomer 1)
CID 134819577
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-(hexahydrocyclopenta [b][1,4]oxazin-4(4ah)-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one (diastereomer 1)
CID 77847122
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(3r,5r)-3,5-dimethylmorpholin-4-yl]-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one
CID 134819427
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-(hexahydrocyclopenta [b][1,4]oxazin-4(4ah)-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one (diastereomer 1)
CID 134819429
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(cis)-octahydro-4h-1,4-benzoxazin-4-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one (diastereomer 1)
CID 90325077
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-ethylcyclohexyl)methyl]-8-morpholin-4-yl-7h-purine-2-carboxylic acid
CID 90325272
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(3r)-3-methylmorpholin-4-yl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 90325514
5-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-cyclohexyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl)-1,3,4-oxadiazol-2(3h)-one
CID 118558793
5-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 118558803
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[2-(methoxymethyl) piperidin-1-yl]-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one
CID 134819357
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[3-(2-methylpropyl)morph-olin-4-yl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one
CID 134819359

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90325531) is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCOC(C)C3C)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is PHWMILWUUXEUGX-FCKMWZNQSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-15-8-10-19(11-9-15)14-35-21-22(28-16(2)20-6-5-7-20)29-24(25-32-33-27(36)38-25)30-23(21)31-26(35)34-12-13-37-18(4)17(34)3/h15-20H,5-14H2,1-4H3,(H,33,36)(H,28,29,30)/t15?,16-,17?,18?,19?/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 524.67 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylmorpholin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90325531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).