1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile

C30H30N8O — CID 10391895

IUPAC1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H30N8O/c31-18-25-12-7-13-38(25)30-27-29(32-21-33-30)37(22-34-27)20-26(39)19-35-14-16-36(17-15-35)28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,21-22,26,28,39H,14-17,19-20H2/t26-/m0/s1
InChIKeyINZJCFBTGUJGRP-SANMLTNESA-N
MW518.63 g/mol
LogP3.26
Rot. Bonds8

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

1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile (PubChem CID 10391895) has the molecular formula C30H30N8O and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile
PubChem CID10391895
Molecular FormulaC30H30N8O
Molecular Weight518.63 g/mol
Exact Mass518.25
IUPAC Name1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H30N8O/c31-18-25-12-7-13-38(25)30-27-29(32-21-33-30)37(22-34-27)20-26(39)19-35-14-16-36(17-15-35)28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,21-22,26,28,39H,14-17,19-20H2/t26-/m0/s1
InChIKeyINZJCFBTGUJGRP-SANMLTNESA-N
XLogP3.26
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile (CID 10391895) is 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile is N#Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile?
The InChIKey is INZJCFBTGUJGRP-SANMLTNESA-N. The full InChI is InChI=1S/C30H30N8O/c31-18-25-12-7-13-38(25)30-27-29(32-21-33-30)37(22-34-27)20-26(39)19-35-14-16-36(17-15-35)28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,21-22,26,28,39H,14-17,19-20H2/t26-/m0/s1.
What are the key properties of 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile?
1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile has a molecular weight of 518.63 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]purin-6-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 10391895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).