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

C30H32ClFN8O3 — CID 134819512

IUPAC3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H32ClFN8O3/c1-17-6-8-18(9-7-17)15-40-25-24(19-12-20(31)14-33-13-19)34-27(28-37-30(41)43-38-28)35-26(25)36-29(40)39-10-11-42-16-23(39)21-4-2-3-5-22(21)32/h2-5,12-14,17-18,23,28,38H,6-11,15-16H2,1H3,(H,37,41)/t17?,18?,23-,28?/m0/s1
InChIKeyGCLFMQIQWBNSHX-VMNWZNALSA-N
MW607.09 g/mol
LogP5.33
Rot. Bonds6

About 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-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-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819512) 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-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819512
Molecular FormulaC30H32ClFN8O3
Molecular Weight607.09 g/mol
Exact Mass606.23
IUPAC Name3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H32ClFN8O3/c1-17-6-8-18(9-7-17)15-40-25-24(19-12-20(31)14-33-13-19)34-27(28-37-30(41)43-38-28)35-26(25)36-29(40)39-10-11-42-16-23(39)21-4-2-3-5-22(21)32/h2-5,12-14,17-18,23,28,38H,6-11,15-16H2,1H3,(H,37,41)/t17?,18?,23-,28?/m0/s1
InChIKeyGCLFMQIQWBNSHX-VMNWZNALSA-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

Analyze 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]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-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-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-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819512) is 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-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-(2-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-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is GCLFMQIQWBNSHX-VMNWZNALSA-N. The full InChI is InChI=1S/C30H32ClFN8O3/c1-17-6-8-18(9-7-17)15-40-25-24(19-12-20(31)14-33-13-19)34-27(28-37-30(41)43-38-28)35-26(25)36-29(40)39-10-11-42-16-23(39)21-4-2-3-5-22(21)32/h2-5,12-14,17-18,23,28,38H,6-11,15-16H2,1H3,(H,37,41)/t17?,18?,23-,28?/m0/s1.
What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-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-(2-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-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).