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

C30H32ClFN8O3 — CID 134819513

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

3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819513) has the molecular formula C30H32ClFN8O3 and a molecular weight of 607.09 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819513
• Molecular Formula: C30H32ClFN8O3
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.23
• IUPAC Name: 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(N3CCOC[C@H]3c3ccc(F)cc3)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H32ClFN8O3/c1-17-2-4-18(5-3-17)15-40-25-24(20-12-21(31)14-33-13-20)34-27(28-37-30(41)43-38-28)35-26(25)36-29(40)39-10-11-42-16-23(39)19-6-8-22(32)9-7-19/h6-9,12-14,17-18,23,28,38H,2-5,10-11,15-16H2,1H3,(H,37,41)/t17?,18?,23-,28?/m0/s1
• InChIKey: NTRQKTSVXQTOJA-VMNWZNALSA-N
• XLogP: 5.33
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819513) is 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccc(F)cc3)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is NTRQKTSVXQTOJA-VMNWZNALSA-N. The full InChI is InChI=1S/C30H32ClFN8O3/c1-17-2-4-18(5-3-17)15-40-25-24(20-12-21(31)14-33-13-20)34-27(28-37-30(41)43-38-28)35-26(25)36-29(40)39-10-11-42-16-23(39)19-6-8-22(32)9-7-19/h6-9,12-14,17-18,23,28,38H,2-5,10-11,15-16H2,1H3,(H,37,41)/t17?,18?,23-,28?/m0/s1.

What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]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-3-pyridinyl)-8-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).