9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile

C26H27N7O — CID 10026933

IUPAC9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile
SMILESN#Cc1ncnc2c1ncn2CC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N7O/c27-15-23-24-26(29-18-28-23)33(19-30-24)17-22(34)16-31-11-13-32(14-12-31)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18-19,22,25,34H,11-14,16-17H2
InChIKeyKDUZGAXQXAUBIR-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.47
Rot. Bonds7

About 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile

9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile (PubChem CID 10026933) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile.

Molecular Properties

Compound Name9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile
PubChem CID10026933
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile
SMILESN#Cc1ncnc2c1ncn2CC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N7O/c27-15-23-24-26(29-18-28-23)33(19-30-24)17-22(34)16-31-11-13-32(14-12-31)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18-19,22,25,34H,11-14,16-17H2
InChIKeyKDUZGAXQXAUBIR-UHFFFAOYSA-N
XLogP2.47
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile?
The IUPAC name of 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile (CID 10026933) is 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile.
What is the SMILES notation for 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile?
The canonical SMILES for 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile is N#Cc1ncnc2c1ncn2CC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile?
The InChIKey is KDUZGAXQXAUBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c27-15-23-24-26(29-18-28-23)33(19-30-24)17-22(34)16-31-11-13-32(14-12-31)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18-19,22,25,34H,11-14,16-17H2.
What are the key properties of 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile?
9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purine-6-carbonitrile is sourced from PubChem (CID 10026933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).