2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol

C17H19F2N5O2 — CID 167758105

IUPAC2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol
SMILESCC(c1cc(F)ccc1F)N(C)c1ncnc2c1ncn2C(CO)CO
InChIInChI=1S/C17H19F2N5O2/c1-10(13-5-11(18)3-4-14(13)19)23(2)16-15-17(21-8-20-16)24(9-22-15)12(6-25)7-26/h3-5,8-10,12,25-26H,6-7H2,1-2H3
InChIKeyYABZHJHAFZMJHR-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.83
Rot. Bonds6

About 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol

2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol (PubChem CID 167758105) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol
PubChem CID167758105
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol
SMILESCC(c1cc(F)ccc1F)N(C)c1ncnc2c1ncn2C(CO)CO
InChIInChI=1S/C17H19F2N5O2/c1-10(13-5-11(18)3-4-14(13)19)23(2)16-15-17(21-8-20-16)24(9-22-15)12(6-25)7-26/h3-5,8-10,12,25-26H,6-7H2,1-2H3
InChIKeyYABZHJHAFZMJHR-UHFFFAOYSA-N
XLogP1.83
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol
CID 146108246
(2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol
CID 167879568
1-(2,5-difluorophenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82284502
1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one
CID 166322386
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
(2R)-2-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]propan-1-ol
CID 93082624
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
2-(2,5-difluorophenyl)pentan-3-ol
CID 79299015
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
6-fluoro-N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]quinazolin-4-amine
CID 97337982
6-fluoro-N-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]quinazolin-4-amine
CID 75483458
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol?
The IUPAC name of 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol (CID 167758105) is 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol.
What is the SMILES notation for 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol?
The canonical SMILES for 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol is CC(c1cc(F)ccc1F)N(C)c1ncnc2c1ncn2C(CO)CO.
What is the InChIKey of 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol?
The InChIKey is YABZHJHAFZMJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-10(13-5-11(18)3-4-14(13)19)23(2)16-15-17(21-8-20-16)24(9-22-15)12(6-25)7-26/h3-5,8-10,12,25-26H,6-7H2,1-2H3.
What are the key properties of 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol?
2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol has a molecular weight of 363.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol is sourced from PubChem (CID 167758105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).