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

C30H32ClFN8O3 — CID 134819299

IUPAC3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(Cl)c(F)c3)c12)C1CCC1
InChIInChI=1S/C30H32ClFN8O3/c1-17(19-8-5-9-19)33-25-24-26(35-27(34-25)28-37-30(41)43-38-28)36-29(40(24)15-18-10-11-21(31)22(32)14-18)39-12-13-42-16-23(39)20-6-3-2-4-7-20/h2-4,6-7,10-11,14,17,19,23,28,38H,5,8-9,12-13,15-16H2,1H3,(H,37,41)(H,33,34,35)/t17-,23+,28?/m1/s1
InChIKeyAUXOJJCRPAGQNO-FUXJSGTHSA-N
MW607.09 g/mol
LogP5.09
Rot. Bonds8

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

3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819299) has the molecular formula C30H32ClFN8O3 and a molecular weight of 607.09 g/mol. Its IUPAC name is 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819299
Molecular FormulaC30H32ClFN8O3
Molecular Weight607.09 g/mol
Exact Mass606.23
IUPAC Name3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESC[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(Cl)c(F)c3)c12)C1CCC1
InChIInChI=1S/C30H32ClFN8O3/c1-17(19-8-5-9-19)33-25-24-26(35-27(34-25)28-37-30(41)43-38-28)36-29(40(24)15-18-10-11-21(31)22(32)14-18)39-12-13-42-16-23(39)20-6-3-2-4-7-20/h2-4,6-7,10-11,14,17,19,23,28,38H,5,8-9,12-13,15-16H2,1H3,(H,37,41)(H,33,34,35)/t17-,23+,28?/m1/s1
InChIKeyAUXOJJCRPAGQNO-FUXJSGTHSA-N
XLogP5.09
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.09
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819299) is 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is C[C@@H](Nc1nc(C2NOC(=O)N2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(Cl)c(F)c3)c12)C1CCC1.
What is the InChIKey of 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is AUXOJJCRPAGQNO-FUXJSGTHSA-N. The full InChI is InChI=1S/C30H32ClFN8O3/c1-17(19-8-5-9-19)33-25-24-26(35-27(34-25)28-37-30(41)43-38-28)36-29(40(24)15-18-10-11-21(31)22(32)14-18)39-12-13-42-16-23(39)20-6-3-2-4-7-20/h2-4,6-7,10-11,14,17,19,23,28,38H,5,8-9,12-13,15-16H2,1H3,(H,37,41)(H,33,34,35)/t17-,23+,28?/m1/s1.
What are the key properties of 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 607.09 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).