4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid

C26H24Cl2F4N6O3 — CID 87211001

IUPAC4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1F
InChIInChI=1S/C24H23Cl2FN6O.C2HF3O2/c25-16-4-1-5-17(26)21(16)23-31-19-12-30-24(29-11-14-6-7-20(34)18(27)9-14)32-22(19)33(23)13-15-3-2-8-28-10-15;3-2(4,5)1(6)7/h1,4-7,9,12,15,28,34H,2-3,8,10-11,13H2,(H,29,30,32);(H,6,7)/t15-;/m1./s1
InChIKeyIDYSGFXXPXCUJU-XFULWGLBSA-N
MW615.42 g/mol
LogP5.89
Rot. Bonds6

About 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid

4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid (PubChem CID 87211001) has the molecular formula C26H24Cl2F4N6O3 and a molecular weight of 615.42 g/mol. Its IUPAC name is 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid
PubChem CID87211001
Molecular FormulaC26H24Cl2F4N6O3
Molecular Weight615.42 g/mol
Exact Mass614.12
IUPAC Name4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1F
InChIInChI=1S/C24H23Cl2FN6O.C2HF3O2/c25-16-4-1-5-17(26)21(16)23-31-19-12-30-24(29-11-14-6-7-20(34)18(27)9-14)32-22(19)33(23)13-15-3-2-8-28-10-15;3-2(4,5)1(6)7/h1,4-7,9,12,15,28,34H,2-3,8,10-11,13H2,(H,29,30,32);(H,6,7)/t15-;/m1./s1
InChIKeyIDYSGFXXPXCUJU-XFULWGLBSA-N
XLogP5.89
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.42
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155670
8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794257
8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 143663012
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155715
8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 25014242
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794175
8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155698
8-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155611
N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide
CID 88975614
8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 70794297
3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 88975611
2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol
CID 58155765

Frequently Asked Questions

What is the IUPAC name of 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid (CID 87211001) is 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1F.
What is the InChIKey of 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid?
The InChIKey is IDYSGFXXPXCUJU-XFULWGLBSA-N. The full InChI is InChI=1S/C24H23Cl2FN6O.C2HF3O2/c25-16-4-1-5-17(26)21(16)23-31-19-12-30-24(29-11-14-6-7-20(34)18(27)9-14)32-22(19)33(23)13-15-3-2-8-28-10-15;3-2(4,5)1(6)7/h1,4-7,9,12,15,28,34H,2-3,8,10-11,13H2,(H,29,30,32);(H,6,7)/t15-;/m1./s1.
What are the key properties of 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid?
4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid has a molecular weight of 615.42 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87211001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).