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

C29H43N7O2 — CID 134819597

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC=C(c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C1CCCCC1
InChIInChI=1S/C29H43N7O2/c1-17-12-14-20(15-13-17)16-36-23-24(30-19(3)22-10-7-11-22)31-26(27-34-29(37)38-35-27)32-25(23)33-28(36)18(2)21-8-5-4-6-9-21/h17,19-22,27,35H,2,4-16H2,1,3H3,(H,34,37)(H,30,31,32)/t17?,19-,20?,27?/m1/s1
InChIKeyFLNZBOWXJVLPLV-PEGLOACCSA-N
MW521.71 g/mol
LogP6.09
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819597) has the molecular formula C29H43N7O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819597
Molecular FormulaC29H43N7O2
Molecular Weight521.71 g/mol
Exact Mass521.35
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC=C(c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C1CCCCC1
InChIInChI=1S/C29H43N7O2/c1-17-12-14-20(15-13-17)16-36-23-24(30-19(3)22-10-7-11-22)31-26(27-34-29(37)38-35-27)32-25(23)33-28(36)18(2)21-8-5-4-6-9-21/h17,19-22,27,35H,2,4-16H2,1,3H3,(H,34,37)(H,30,31,32)/t17?,19-,20?,27?/m1/s1
InChIKeyFLNZBOWXJVLPLV-PEGLOACCSA-N
XLogP6.09
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-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-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819597) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-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-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is C=C(c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1)C1CCCCC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is FLNZBOWXJVLPLV-PEGLOACCSA-N. The full InChI is InChI=1S/C29H43N7O2/c1-17-12-14-20(15-13-17)16-36-23-24(30-19(3)22-10-7-11-22)31-26(27-34-29(37)38-35-27)32-25(23)33-28(36)18(2)21-8-5-4-6-9-21/h17,19-22,27,35H,2,4-16H2,1,3H3,(H,34,37)(H,30,31,32)/t17?,19-,20?,27?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 521.71 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-cyclohexylethenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).