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

C26H40N8O2 — CID 134819352

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCCC3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H40N8O2/c1-15-9-11-18(12-10-15)14-34-20-21(27-17(3)19-7-4-8-19)28-23(24-31-26(35)36-32-24)29-22(20)30-25(34)33-13-5-6-16(33)2/h15-19,24,32H,4-14H2,1-3H3,(H,31,35)(H,27,28,29)/t15?,16?,17-,18?,24?/m1/s1
InChIKeyQEYPLFVRAZZNQM-DDOQDXBGSA-N
MW496.66 g/mol
LogP4.48
Rot. Bonds7

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819352) has the molecular formula C26H40N8O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819352
Molecular FormulaC26H40N8O2
Molecular Weight496.66 g/mol
Exact Mass496.33
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCCC3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C26H40N8O2/c1-15-9-11-18(12-10-15)14-34-20-21(27-17(3)19-7-4-8-19)28-23(24-31-26(35)36-32-24)29-22(20)30-25(34)33-13-5-6-16(33)2/h15-19,24,32H,4-14H2,1-3H3,(H,31,35)(H,27,28,29)/t15?,16?,17-,18?,24?/m1/s1
InChIKeyQEYPLFVRAZZNQM-DDOQDXBGSA-N
XLogP4.48
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-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-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819352) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)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-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCCC3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is QEYPLFVRAZZNQM-DDOQDXBGSA-N. The full InChI is InChI=1S/C26H40N8O2/c1-15-9-11-18(12-10-15)14-34-20-21(27-17(3)19-7-4-8-19)28-23(24-31-26(35)36-32-24)29-22(20)30-25(34)33-13-5-6-16(33)2/h15-19,24,32H,4-14H2,1-3H3,(H,31,35)(H,27,28,29)/t15?,16?,17-,18?,24?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 496.66 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(2-methylpyrrolidin-1-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).