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

C21H25ClN6O — CID 46220521

IUPAC8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIInChI=1S/C21H25ClN6O/c1-14-23-20(27-10-8-26(2)9-11-27)18-21(24-14)28(15-7-12-29-13-15)19(25-18)16-5-3-4-6-17(16)22/h3-6,15H,7-13H2,1-2H3/t15-/m1/s1
InChIKeyKGNAHHSVFXXCKM-OAHLLOKOSA-N
MW412.93 g/mol
LogP3.17
Rot. Bonds3

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

8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine (PubChem CID 46220521) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
PubChem CID46220521
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIInChI=1S/C21H25ClN6O/c1-14-23-20(27-10-8-26(2)9-11-27)18-21(24-14)28(15-7-12-29-13-15)19(25-18)16-5-3-4-6-17(16)22/h3-6,15H,7-13H2,1-2H3/t15-/m1/s1
InChIKeyKGNAHHSVFXXCKM-OAHLLOKOSA-N
XLogP3.17
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine (CID 46220521) is 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1.
What is the InChIKey of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
The InChIKey is KGNAHHSVFXXCKM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-14-23-20(27-10-8-26(2)9-11-27)18-21(24-14)28(15-7-12-29-13-15)19(25-18)16-5-3-4-6-17(16)22/h3-6,15H,7-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine?
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine has a molecular weight of 412.93 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine is sourced from PubChem (CID 46220521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).