3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C29H33F3N8O3 — CID 137283773

IUPAC3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C(F)(F)F)c32)CC1
InChIInChI=1S/C29H33F3N8O3/c1-3-18-9-11-19(12-10-18)15-40-22-23(33-17(2)29(30,31)32)34-25(26-37-28(41)43-38-26)35-24(22)36-27(40)39-13-14-42-16-21(39)20-7-5-4-6-8-20/h3-8,17-19,21H,1,9-16H2,2H3,(H,33,34,35)(H,37,38,41)/t17-,18?,19?,21+/m1/s1
InChIKeyQMDTYRPIZYKQPW-HZGZPEGRSA-N
MW598.63 g/mol
LogP5.10
Rot. Bonds8

About 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283773) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137283773
Molecular FormulaC29H33F3N8O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC Name3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C(F)(F)F)c32)CC1
InChIInChI=1S/C29H33F3N8O3/c1-3-18-9-11-19(12-10-18)15-40-22-23(33-17(2)29(30,31)32)34-25(26-37-28(41)43-38-26)35-24(22)36-27(40)39-13-14-42-16-21(39)20-7-5-4-6-8-20/h3-8,17-19,21H,1,9-16H2,2H3,(H,33,34,35)(H,37,38,41)/t17-,18?,19?,21+/m1/s1
InChIKeyQMDTYRPIZYKQPW-HZGZPEGRSA-N
XLogP5.10
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283773) is 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C(F)(F)F)c32)CC1.
What is the InChIKey of 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QMDTYRPIZYKQPW-HZGZPEGRSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-3-18-9-11-19(12-10-18)15-40-22-23(33-17(2)29(30,31)32)34-25(26-37-28(41)43-38-26)35-24(22)36-27(40)39-13-14-42-16-21(39)20-7-5-4-6-8-20/h3-8,17-19,21H,1,9-16H2,2H3,(H,33,34,35)(H,37,38,41)/t17-,18?,19?,21+/m1/s1.
What are the key properties of 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 598.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-ethenylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).