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

C27H39N9O3 — CID 134819386

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cc(CN(C)c2nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)on1
InChIInChI=1S/C27H39N9O3/c1-15-8-10-18(11-9-15)13-36-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(37)39-34-25)30-23(21)31-26(36)35(4)14-20-12-16(2)33-38-20/h12,15,17-19,25,34H,5-11,13-14H2,1-4H3,(H,32,37)(H,28,29,30)/t15?,17-,18?,25?/m1/s1
InChIKeyUHMSWYWTYVTIRD-HIGDYFGDSA-N
MW537.67 g/mol
LogP4.43
Rot. Bonds9

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819386) has the molecular formula C27H39N9O3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819386
Molecular FormulaC27H39N9O3
Molecular Weight537.67 g/mol
Exact Mass537.32
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cc(CN(C)c2nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)on1
InChIInChI=1S/C27H39N9O3/c1-15-8-10-18(11-9-15)13-36-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(37)39-34-25)30-23(21)31-26(36)35(4)14-20-12-16(2)33-38-20/h12,15,17-19,25,34H,5-11,13-14H2,1-4H3,(H,32,37)(H,28,29,30)/t15?,17-,18?,25?/m1/s1
InChIKeyUHMSWYWTYVTIRD-HIGDYFGDSA-N
XLogP4.43
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]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-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819386) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]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-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1cc(CN(C)c2nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)on1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is UHMSWYWTYVTIRD-HIGDYFGDSA-N. The full InChI is InChI=1S/C27H39N9O3/c1-15-8-10-18(11-9-15)13-36-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(37)39-34-25)30-23(21)31-26(36)35(4)14-20-12-16(2)33-38-20/h12,15,17-19,25,34H,5-11,13-14H2,1-4H3,(H,32,37)(H,28,29,30)/t15?,17-,18?,25?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 537.67 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).