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

C21H27ClN6O — CID 58459075

IUPAC2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)(C)CO)c2n1
InChIInChI=1S/C21H27ClN6O/c1-14-23-19(27-11-9-26(4)10-12-27)17-20(24-14)28(21(2,3)13-29)18(25-17)15-7-5-6-8-16(15)22/h5-8,29H,9-13H2,1-4H3
InChIKeyBHSFBZWVKDKDEJ-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.93
Rot. Bonds4

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

2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol (PubChem CID 58459075) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol
PubChem CID58459075
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)(C)CO)c2n1
InChIInChI=1S/C21H27ClN6O/c1-14-23-19(27-11-9-26(4)10-12-27)17-20(24-14)28(21(2,3)13-29)18(25-17)15-7-5-6-8-16(15)22/h5-8,29H,9-13H2,1-4H3
InChIKeyBHSFBZWVKDKDEJ-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol (CID 58459075) is 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)(C)CO)c2n1.
What is the InChIKey of 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol?
The InChIKey is BHSFBZWVKDKDEJ-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(21(2,3)13-29)18(25-17)15-7-5-6-8-16(15)22/h5-8,29H,9-13H2,1-4H3.
What are the key properties of 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol?
2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol has a molecular weight of 414.94 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 58459075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).