2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol

C27H39N7O — CID 177372356

IUPAC2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIInChI=1S/C27H39N7O/c1-20(2)34-19-29-24-25(28-18-21-6-4-3-5-7-21)30-27(31-26(24)34)33-14-10-23(11-15-33)22-8-12-32(13-9-22)16-17-35/h3-7,19-20,22-23,35H,8-18H2,1-2H3,(H,28,30,31)
InChIKeyABDPBSXQLBJPTL-UHFFFAOYSA-N
MW477.66 g/mol
LogP3.94
Rot. Bonds8

About 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol

2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol (PubChem CID 177372356) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
PubChem CID177372356
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIInChI=1S/C27H39N7O/c1-20(2)34-19-29-24-25(28-18-21-6-4-3-5-7-21)30-27(31-26(24)34)33-14-10-23(11-15-33)22-8-12-32(13-9-22)16-17-35/h3-7,19-20,22-23,35H,8-18H2,1-2H3,(H,28,30,31)
InChIKeyABDPBSXQLBJPTL-UHFFFAOYSA-N
XLogP3.94
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol with MolForge

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Related Compounds

N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 174206898
2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 171391391
3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
CID 10641864
2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170164262
2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol
CID 170164195
2-(4-aminopiperidin-1-yl)-N-[[2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175948399
2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170165109
3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
CID 175527908
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
CID 71217461
2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
CID 91453215

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol (CID 177372356) is 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol is CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21.
What is the InChIKey of 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
The InChIKey is ABDPBSXQLBJPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-20(2)34-19-29-24-25(28-18-21-6-4-3-5-7-21)30-27(31-26(24)34)33-14-10-23(11-15-33)22-8-12-32(13-9-22)16-17-35/h3-7,19-20,22-23,35H,8-18H2,1-2H3,(H,28,30,31).
What are the key properties of 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol?
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol has a molecular weight of 477.66 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 177372356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).