1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol

C21H27ClN6O — CID 58459056

IUPAC1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CC(C)(C)O)c2n1
InChIInChI=1S/C21H27ClN6O/c1-14-23-19(27-11-9-26(4)10-12-27)17-20(24-14)28(13-21(2,3)29)18(25-17)15-7-5-6-8-16(15)22/h5-8,29H,9-13H2,1-4H3
InChIKeyYFTCLNZWBGCELR-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.98
Rot. Bonds4

About 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol

1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol (PubChem CID 58459056) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol
PubChem CID58459056
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CC(C)(C)O)c2n1
InChIInChI=1S/C21H27ClN6O/c1-14-23-19(27-11-9-26(4)10-12-27)17-20(24-14)28(13-21(2,3)29)18(25-17)15-7-5-6-8-16(15)22/h5-8,29H,9-13H2,1-4H3
InChIKeyYFTCLNZWBGCELR-UHFFFAOYSA-N
XLogP2.98
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol (CID 58459056) is 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CC(C)(C)O)c2n1.
What is the InChIKey of 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol?
The InChIKey is YFTCLNZWBGCELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-14-23-19(27-11-9-26(4)10-12-27)17-20(24-14)28(13-21(2,3)29)18(25-17)15-7-5-6-8-16(15)22/h5-8,29H,9-13H2,1-4H3.
What are the key properties of 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol?
1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol has a molecular weight of 414.94 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 58459056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).