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

C26H38N10O3 — CID 134819398

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1noc(C(C)Nc2nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)n1
InChIInChI=1S/C26H38N10O3/c1-13-8-10-17(11-9-13)12-36-19-20(27-14(2)18-6-5-7-18)30-22(23-33-26(37)39-35-23)31-21(19)32-25(36)28-15(3)24-29-16(4)34-38-24/h13-15,17-18,23,35H,5-12H2,1-4H3,(H,33,37)(H2,27,28,30,31,32)/t13?,14-,15?,17?,23?/m1/s1
InChIKeyGUZNUUQLFKZWBU-JELXMZGXSA-N
MW538.66 g/mol
LogP4.36
Rot. Bonds9

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819398) has the molecular formula C26H38N10O3 and a molecular weight of 538.66 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819398
Molecular FormulaC26H38N10O3
Molecular Weight538.66 g/mol
Exact Mass538.31
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1noc(C(C)Nc2nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)n1
InChIInChI=1S/C26H38N10O3/c1-13-8-10-17(11-9-13)12-36-19-20(27-14(2)18-6-5-7-18)30-22(23-33-26(37)39-35-23)31-21(19)32-25(36)28-15(3)24-29-16(4)34-38-24/h13-15,17-18,23,35H,5-12H2,1-4H3,(H,33,37)(H2,27,28,30,31,32)/t13?,14-,15?,17?,23?/m1/s1
InChIKeyGUZNUUQLFKZWBU-JELXMZGXSA-N
XLogP4.36
TPSA156.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]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]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819398) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1noc(C(C)Nc2nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)n1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is GUZNUUQLFKZWBU-JELXMZGXSA-N. The full InChI is InChI=1S/C26H38N10O3/c1-13-8-10-17(11-9-13)12-36-19-20(27-14(2)18-6-5-7-18)30-22(23-33-26(37)39-35-23)31-21(19)32-25(36)28-15(3)24-29-16(4)34-38-24/h13-15,17-18,23,35H,5-12H2,1-4H3,(H,33,37)(H2,27,28,30,31,32)/t13?,14-,15?,17?,23?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 538.66 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).