4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol

C22H28N6O2 — CID 167818272

IUPAC4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol
SMILESOCC1CCC(n2cnc3c(N4CCN(c5ccc(O)cc5)CC4)ncnc32)CC1
InChIInChI=1S/C22H28N6O2/c29-13-16-1-3-18(4-2-16)28-15-25-20-21(23-14-24-22(20)28)27-11-9-26(10-12-27)17-5-7-19(30)8-6-17/h5-8,14-16,18,29-30H,1-4,9-13H2
InChIKeyCGLNZTSFJUMGHD-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.58
Rot. Bonds4

About 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol

4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol (PubChem CID 167818272) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol
PubChem CID167818272
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol
SMILESOCC1CCC(n2cnc3c(N4CCN(c5ccc(O)cc5)CC4)ncnc32)CC1
InChIInChI=1S/C22H28N6O2/c29-13-16-1-3-18(4-2-16)28-15-25-20-21(23-14-24-22(20)28)27-11-9-26(10-12-27)17-5-7-19(30)8-6-17/h5-8,14-16,18,29-30H,1-4,9-13H2
InChIKeyCGLNZTSFJUMGHD-UHFFFAOYSA-N
XLogP2.58
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol with MolForge

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Related Compounds

5-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 155980616
9-cyclopropyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)purine
CID 154829192
9-cyclopropyl-6-[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]purine
CID 172882518
6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine
CID 155980660
6-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 155980578
2-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 155980603
4-[6-[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]purin-9-yl]cyclohexan-1-ol
CID 167967767
9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine
CID 163344644
4-[3-[4-(hydroxymethyl)cyclohexyl]imidazo[4,5-b]pyrazin-5-yl]phenol
CID 136506485
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
9-cyclopropyl-6-(3-methylpiperidin-1-yl)purine
CID 163354022
2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol
CID 167888524

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol (CID 167818272) is 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol is OCC1CCC(n2cnc3c(N4CCN(c5ccc(O)cc5)CC4)ncnc32)CC1.
What is the InChIKey of 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol?
The InChIKey is CGLNZTSFJUMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c29-13-16-1-3-18(4-2-16)28-15-25-20-21(23-14-24-22(20)28)27-11-9-26(10-12-27)17-5-7-19(30)8-6-17/h5-8,14-16,18,29-30H,1-4,9-13H2.
What are the key properties of 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol?
4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol has a molecular weight of 408.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 167818272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).