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

C20H25ClN6O — CID 53386375

IUPAC2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)CO)c2n1
InChIInChI=1S/C20H25ClN6O/c1-13(12-28)27-18(15-6-4-5-7-16(15)21)24-17-19(22-14(2)23-20(17)27)26-10-8-25(3)9-11-26/h4-7,13,28H,8-12H2,1-3H3
InChIKeyCHHAVMUCQABXCB-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.76
Rot. Bonds4

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

2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol (PubChem CID 53386375) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
PubChem CID53386375
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)CO)c2n1
InChIInChI=1S/C20H25ClN6O/c1-13(12-28)27-18(15-6-4-5-7-16(15)21)24-17-19(22-14(2)23-20(17)27)26-10-8-25(3)9-11-26/h4-7,13,28H,8-12H2,1-3H3
InChIKeyCHHAVMUCQABXCB-UHFFFAOYSA-N
XLogP2.76
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.76
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]propan-1-ol?
The IUPAC name of 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol (CID 53386375) is 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol.
What is the SMILES notation for 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol?
The canonical SMILES for 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)CO)c2n1.
What is the InChIKey of 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol?
The InChIKey is CHHAVMUCQABXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-13(12-28)27-18(15-6-4-5-7-16(15)21)24-17-19(22-14(2)23-20(17)27)26-10-8-25(3)9-11-26/h4-7,13,28H,8-12H2,1-3H3.
What are the key properties of 2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol?
2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol has a molecular weight of 400.91 g/mol, XLogP of 2.76, 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]propan-1-ol is sourced from PubChem (CID 53386375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).