3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C30H32ClFN8O3 — CID 134819519

IUPAC3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cc(Cl)cnc4F)c32)CC1
InChIInChI=1S/C30H32ClFN8O3/c1-17-7-9-18(10-8-17)15-40-24-23(21-13-20(31)14-33-25(21)32)34-27(28-37-30(41)43-38-28)35-26(24)36-29(40)39-11-12-42-16-22(39)19-5-3-2-4-6-19/h2-6,13-14,17-18,22,28,38H,7-12,15-16H2,1H3,(H,37,41)/t17?,18?,22-,28?/m0/s1
InChIKeyNAHXIWLPZDQIDT-IPIDQULCSA-N
MW607.09 g/mol
LogP5.33
Rot. Bonds6

About 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819519) has the molecular formula C30H32ClFN8O3 and a molecular weight of 607.09 g/mol. Its IUPAC name is 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819519
Molecular FormulaC30H32ClFN8O3
Molecular Weight607.09 g/mol
Exact Mass606.23
IUPAC Name3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cc(Cl)cnc4F)c32)CC1
InChIInChI=1S/C30H32ClFN8O3/c1-17-7-9-18(10-8-17)15-40-24-23(21-13-20(31)14-33-25(21)32)34-27(28-37-30(41)43-38-28)35-26(24)36-29(40)39-11-12-42-16-22(39)19-5-3-2-4-6-19/h2-6,13-14,17-18,22,28,38H,7-12,15-16H2,1H3,(H,37,41)/t17?,18?,22-,28?/m0/s1
InChIKeyNAHXIWLPZDQIDT-IPIDQULCSA-N
XLogP5.33
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.09
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819519) is 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cc(Cl)cnc4F)c32)CC1.
What is the InChIKey of 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is NAHXIWLPZDQIDT-IPIDQULCSA-N. The full InChI is InChI=1S/C30H32ClFN8O3/c1-17-7-9-18(10-8-17)15-40-24-23(21-13-20(31)14-33-25(21)32)34-27(28-37-30(41)43-38-28)35-26(24)36-29(40)39-11-12-42-16-22(39)19-5-3-2-4-6-19/h2-6,13-14,17-18,22,28,38H,7-12,15-16H2,1H3,(H,37,41)/t17?,18?,22-,28?/m0/s1.
What are the key properties of 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-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 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-2-fluoro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).