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

C31H32ClN7O — CID 70664261

IUPAC(2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol
SMILESCc1c(Cl)cccc1N1CCN(C[C@@H](O)CNc2ncnc3c2nc(-c2ccccc2)n3-c2ccccc2)CC1
InChIInChI=1S/C31H32ClN7O/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)/t25-/m0/s1
InChIKeyOIRQMORBVYYLJI-VWLOTQADSA-N
MW554.10 g/mol
LogP5.04
Rot. Bonds8

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

(2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol (PubChem CID 70664261) has the molecular formula C31H32ClN7O and a molecular weight of 554.10 g/mol. Its IUPAC name is (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol
PubChem CID70664261
Molecular FormulaC31H32ClN7O
Molecular Weight554.10 g/mol
Exact Mass553.24
IUPAC Name(2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol
SMILESCc1c(Cl)cccc1N1CCN(C[C@@H](O)CNc2ncnc3c2nc(-c2ccccc2)n3-c2ccccc2)CC1
InChIInChI=1S/C31H32ClN7O/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)/t25-/m0/s1
InChIKeyOIRQMORBVYYLJI-VWLOTQADSA-N
XLogP5.04
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol (CID 70664261) is (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol is Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNc2ncnc3c2nc(-c2ccccc2)n3-c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol?
The InChIKey is OIRQMORBVYYLJI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32ClN7O/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)/t25-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol?
(2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol has a molecular weight of 554.10 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol is sourced from PubChem (CID 70664261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).