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

C21H25ClN6O — CID 58459058

IUPAC[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3(CO)CC3)c2n1
InChIInChI=1S/C21H25ClN6O/c1-14-23-19(27-11-9-26(2)10-12-27)17-20(24-14)28(21(13-29)7-8-21)18(25-17)15-5-3-4-6-16(15)22/h3-6,29H,7-13H2,1-2H3
InChIKeyOHGAPGQAHZLYSQ-UHFFFAOYSA-N
MW412.93 g/mol
LogP2.69
Rot. Bonds4

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

[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol (PubChem CID 58459058) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol
PubChem CID58459058
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3(CO)CC3)c2n1
InChIInChI=1S/C21H25ClN6O/c1-14-23-19(27-11-9-26(2)10-12-27)17-20(24-14)28(21(13-29)7-8-21)18(25-17)15-5-3-4-6-16(15)22/h3-6,29H,7-13H2,1-2H3
InChIKeyOHGAPGQAHZLYSQ-UHFFFAOYSA-N
XLogP2.69
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol?
The IUPAC name of [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol (CID 58459058) is [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol.
What is the SMILES notation for [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol?
The canonical SMILES for [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3(CO)CC3)c2n1.
What is the InChIKey of [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol?
The InChIKey is OHGAPGQAHZLYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-14-23-19(27-11-9-26(2)10-12-27)17-20(24-14)28(21(13-29)7-8-21)18(25-17)15-5-3-4-6-16(15)22/h3-6,29H,7-13H2,1-2H3.
What are the key properties of [1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol?
[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol has a molecular weight of 412.93 g/mol, XLogP of 2.69, 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]cyclopropyl]methanol is sourced from PubChem (CID 58459058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).