9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine

C23H24F2N8 — CID 167180587

IUPAC9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C23H24F2N8/c1-23(27)5-2-6-32(11-23)19-9-28-18(14-3-4-16(24)17(25)7-14)8-15(19)10-33-13-31-20-21(26)29-12-30-22(20)33/h3-4,7-9,12-13H,2,5-6,10-11,27H2,1H3,(H2,26,29,30)/t23-/m1/s1
InChIKeyZSZNJFHHXLYCPD-HSZRJFAPSA-N
MW450.50 g/mol
LogP3.11
Rot. Bonds4

About 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine

9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 167180587) has the molecular formula C23H24F2N8 and a molecular weight of 450.50 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
PubChem CID167180587
Molecular FormulaC23H24F2N8
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C23H24F2N8/c1-23(27)5-2-6-32(11-23)19-9-28-18(14-3-4-16(24)17(25)7-14)8-15(19)10-33-13-31-20-21(26)29-12-30-22(20)33/h3-4,7-9,12-13H,2,5-6,10-11,27H2,1H3,(H2,26,29,30)/t23-/m1/s1
InChIKeyZSZNJFHHXLYCPD-HSZRJFAPSA-N
XLogP3.11
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine with MolForge

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Related Compounds

(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(5-fluoro-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 164850545
(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601042
[4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate
CID 176591491
2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170356208
9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
CID 164850542
9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
CID 167289124
[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] methyl carbonate
CID 176591402
2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine
CID 167180569
[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate
CID 176591676
[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate
CID 176591655
1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170347847
[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate
CID 176591597

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (CID 167180587) is 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is C[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1.
What is the InChIKey of 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is ZSZNJFHHXLYCPD-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24F2N8/c1-23(27)5-2-6-32(11-23)19-9-28-18(14-3-4-16(24)17(25)7-14)8-15(19)10-33-13-31-20-21(26)29-12-30-22(20)33/h3-4,7-9,12-13H,2,5-6,10-11,27H2,1H3,(H2,26,29,30)/t23-/m1/s1.
What are the key properties of 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 450.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 167180587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).