4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

C33H34F3N7O — CID 117084754

IUPAC4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H34F3N7O/c34-33(35,36)26-10-6-25(7-11-26)21-43-22-38-29-30(37-17-14-23-8-12-28(44)13-9-23)40-32(41-31(29)43)39-27-15-18-42(19-16-27)20-24-4-2-1-3-5-24/h1-13,22,27,44H,14-21H2,(H2,37,39,40,41)
InChIKeyPFPZGUNGMRVYPQ-UHFFFAOYSA-N
MW601.68 g/mol
LogP6.33
Rot. Bonds10

About 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117084754) has the molecular formula C33H34F3N7O and a molecular weight of 601.68 g/mol. Its IUPAC name is 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
PubChem CID117084754
Molecular FormulaC33H34F3N7O
Molecular Weight601.68 g/mol
Exact Mass601.28
IUPAC Name4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H34F3N7O/c34-33(35,36)26-10-6-25(7-11-26)21-43-22-38-29-30(37-17-14-23-8-12-28(44)13-9-23)40-32(41-31(29)43)39-27-15-18-42(19-16-27)20-24-4-2-1-3-5-24/h1-13,22,27,44H,14-21H2,(H2,37,39,40,41)
InChIKeyPFPZGUNGMRVYPQ-UHFFFAOYSA-N
XLogP6.33
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084997
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117089202
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-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473
4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117082814
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091108
2-N-(1-benzylpiperidin-4-yl)-9-phenyl-6-N-propylpurine-2,6-diamine
CID 117079494
N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117091143
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117084754) is 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The InChIKey is PFPZGUNGMRVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O/c34-33(35,36)26-10-6-25(7-11-26)21-43-22-38-29-30(37-17-14-23-8-12-28(44)13-9-23)40-32(41-31(29)43)39-27-15-18-42(19-16-27)20-24-4-2-1-3-5-24/h1-13,22,27,44H,14-21H2,(H2,37,39,40,41).
What are the key properties of 4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 601.68 g/mol, XLogP of 6.33, 10 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-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117084754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).