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

C28H43N7O3 — CID 134819599

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)C3CCOCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H43N7O3/c1-16-7-9-19(10-8-16)15-35-22-23(29-18(3)21-5-4-6-21)30-25(26-33-28(36)38-34-26)31-24(22)32-27(35)17(2)20-11-13-37-14-12-20/h16-21,26,34H,4-15H2,1-3H3,(H,33,36)(H,29,30,31)/t16?,17?,18-,19?,26?/m1/s1
InChIKeyCTFVTJYQKDKHRC-YGPNQYNQSA-N
MW525.70 g/mol
LogP5.03
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819599) has the molecular formula C28H43N7O3 and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819599
Molecular FormulaC28H43N7O3
Molecular Weight525.70 g/mol
Exact Mass525.34
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)C3CCOCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H43N7O3/c1-16-7-9-19(10-8-16)15-35-22-23(29-18(3)21-5-4-6-21)30-25(26-33-28(36)38-34-26)31-24(22)32-27(35)17(2)20-11-13-37-14-12-20/h16-21,26,34H,4-15H2,1-3H3,(H,33,36)(H,29,30,31)/t16?,17?,18-,19?,26?/m1/s1
InChIKeyCTFVTJYQKDKHRC-YGPNQYNQSA-N
XLogP5.03
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819599) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)C3CCOCC3)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-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is CTFVTJYQKDKHRC-YGPNQYNQSA-N. The full InChI is InChI=1S/C28H43N7O3/c1-16-7-9-19(10-8-16)15-35-22-23(29-18(3)21-5-4-6-21)30-25(26-33-28(36)38-34-26)31-24(22)32-27(35)17(2)20-11-13-37-14-12-20/h16-21,26,34H,4-15H2,1-3H3,(H,33,36)(H,29,30,31)/t16?,17?,18-,19?,26?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 525.70 g/mol, XLogP of 5.03, 8 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-[1-(oxan-4-yl)ethyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).