8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine

C22H26ClFN6O — CID 59374609

IUPAC8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
SMILESCc1nc(N2CCN(CCF)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIInChI=1S/C22H26ClFN6O/c1-15-25-21(29-11-9-28(8-7-24)10-12-29)19-22(26-15)30(16-6-13-31-14-16)20(27-19)17-4-2-3-5-18(17)23/h2-5,16H,6-14H2,1H3/t16-/m1/s1
InChIKeyFQQUMDMHNQHECP-MRXNPFEDSA-N
MW444.94 g/mol
LogP3.51
Rot. Bonds5

About 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine

8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine (PubChem CID 59374609) has the molecular formula C22H26ClFN6O and a molecular weight of 444.94 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
PubChem CID59374609
Molecular FormulaC22H26ClFN6O
Molecular Weight444.94 g/mol
Exact Mass444.18
IUPAC Name8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
SMILESCc1nc(N2CCN(CCF)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIInChI=1S/C22H26ClFN6O/c1-15-25-21(29-11-9-28(8-7-24)10-12-29)19-22(26-15)30(16-6-13-31-14-16)20(27-19)17-4-2-3-5-18(17)23/h2-5,16H,6-14H2,1H3/t16-/m1/s1
InChIKeyFQQUMDMHNQHECP-MRXNPFEDSA-N
XLogP3.51
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine (CID 59374609) is 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine is Cc1nc(N2CCN(CCF)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1.
What is the InChIKey of 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine?
The InChIKey is FQQUMDMHNQHECP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClFN6O/c1-15-25-21(29-11-9-28(8-7-24)10-12-29)19-22(26-15)30(16-6-13-31-14-16)20(27-19)17-4-2-3-5-18(17)23/h2-5,16H,6-14H2,1H3/t16-/m1/s1.
What are the key properties of 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine?
8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine has a molecular weight of 444.94 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine is sourced from PubChem (CID 59374609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).