1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride

C31H33Cl2N7O — CID 67203954

IUPAC1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride
SMILESCc1c(Cl)cccc1N1CCN(CC(O)CNc2ncnc3c2nc(-c2ccccc2)n3-c2ccccc2)CC1.Cl
InChIInChI=1S/C31H32ClN7O.ClH/c1-22-26(32)13-8-14-27(22)38-17-15-37(16-18-38)20-25(40)19-33-29-28-31(35-21-34-29)39(24-11-6-3-7-12-24)30(36-28)23-9-4-2-5-10-23;/h2-14,21,25,40H,15-20H2,1H3,(H,33,34,35);1H
InChIKeyMFFDWVBGXTXREY-UHFFFAOYSA-N
MW590.56 g/mol
LogP5.46
Rot. Bonds8

About 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride (PubChem CID 67203954) has the molecular formula C31H33Cl2N7O and a molecular weight of 590.56 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride
PubChem CID67203954
Molecular FormulaC31H33Cl2N7O
Molecular Weight590.56 g/mol
Exact Mass589.21
IUPAC Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride
SMILESCc1c(Cl)cccc1N1CCN(CC(O)CNc2ncnc3c2nc(-c2ccccc2)n3-c2ccccc2)CC1.Cl
InChIInChI=1S/C31H32ClN7O.ClH/c1-22-26(32)13-8-14-27(22)38-17-15-37(16-18-38)20-25(40)19-33-29-28-31(35-21-34-29)39(24-11-6-3-7-12-24)30(36-28)23-9-4-2-5-10-23;/h2-14,21,25,40H,15-20H2,1H3,(H,33,34,35);1H
InChIKeyMFFDWVBGXTXREY-UHFFFAOYSA-N
XLogP5.46
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride (CID 67203954) is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride is Cc1c(Cl)cccc1N1CCN(CC(O)CNc2ncnc3c2nc(-c2ccccc2)n3-c2ccccc2)CC1.Cl.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride?
The InChIKey is MFFDWVBGXTXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O.ClH/c1-22-26(32)13-8-14-27(22)38-17-15-37(16-18-38)20-25(40)19-33-29-28-31(35-21-34-29)39(24-11-6-3-7-12-24)30(36-28)23-9-4-2-5-10-23;/h2-14,21,25,40H,15-20H2,1H3,(H,33,34,35);1H.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride?
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride has a molecular weight of 590.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 67203954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).