4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol

C31H33N7O — CID 117089202

IUPAC4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C31H33N7O/c39-27-13-11-23(12-14-27)15-18-32-29-28-30(38(22-33-28)26-9-5-2-6-10-26)36-31(35-29)34-25-16-19-37(20-17-25)21-24-7-3-1-4-8-24/h1-14,22,25,39H,15-21H2,(H2,32,34,35,36)
InChIKeyICPOEWDZCQYLJB-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.25
Rot. Bonds9

About 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol

4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol (PubChem CID 117089202) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
PubChem CID117089202
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C31H33N7O/c39-27-13-11-23(12-14-27)15-18-32-29-28-30(38(22-33-28)26-9-5-2-6-10-26)36-31(35-29)34-25-16-19-37(20-17-25)21-24-7-3-1-4-8-24/h1-14,22,25,39H,15-21H2,(H2,32,34,35,36)
InChIKeyICPOEWDZCQYLJB-UHFFFAOYSA-N
XLogP5.25
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-9-phenyl-6-N-propylpurine-2,6-diamine
CID 117079494
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine
CID 117079496
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
CID 117089965
2-N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-6-N-propylpurine-2,6-diamine
CID 117091774
4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117086418
4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084997
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol (CID 117089202) is 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is ICPOEWDZCQYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c39-27-13-11-23(12-14-27)15-18-32-29-28-30(38(22-33-28)26-9-5-2-6-10-26)36-31(35-29)34-25-16-19-37(20-17-25)21-24-7-3-1-4-8-24/h1-14,22,25,39H,15-21H2,(H2,32,34,35,36).
What are the key properties of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 519.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117089202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).