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

C25H26F4N8O — CID 167289124

IUPAC9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)C1COCC(F)F
InChIInChI=1S/C25H26F4N8O/c26-16-4-3-14(6-17(16)27)19-7-15(9-36-13-35-23-24(31)33-12-34-25(23)36)20(8-32-19)37-5-1-2-18(30)21(37)10-38-11-22(28)29/h3-4,6-8,12-13,18,21-22H,1-2,5,9-11,30H2,(H2,31,33,34)/t18-,21?/m1/s1
InChIKeyRAEHGKQNHSTYNV-ITUIMRKVSA-N
MW530.53 g/mol
LogP3.37
Rot. Bonds8

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

9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 167289124) has the molecular formula C25H26F4N8O and a molecular weight of 530.53 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
PubChem CID167289124
Molecular FormulaC25H26F4N8O
Molecular Weight530.53 g/mol
Exact Mass530.22
IUPAC Name9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)C1COCC(F)F
InChIInChI=1S/C25H26F4N8O/c26-16-4-3-14(6-17(16)27)19-7-15(9-36-13-35-23-24(31)33-12-34-25(23)36)20(8-32-19)37-5-1-2-18(30)21(37)10-38-11-22(28)29/h3-4,6-8,12-13,18,21-22H,1-2,5,9-11,30H2,(H2,31,33,34)/t18-,21?/m1/s1
InChIKeyRAEHGKQNHSTYNV-ITUIMRKVSA-N
XLogP3.37
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
CID 167180587
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
[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
1-[[2-(3,4-difluorophenyl)-5-[(3S)-3-(2-methyltriazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine
CID 164850538
(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
tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156637858
(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-[(4R)-4-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-cyclopropyl-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-4-yl]-2,2-difluoroethanol
CID 176722416
9-[[3-(3-aminopiperidin-1-yl)-4-pyridinyl]methyl]purin-6-amine
CID 175788389
[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
[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
5-[2-[2-[2-[2-[[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-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176766593

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (CID 167289124) is 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)C1COCC(F)F.
What is the InChIKey of 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is RAEHGKQNHSTYNV-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H26F4N8O/c26-16-4-3-14(6-17(16)27)19-7-15(9-36-13-35-23-24(31)33-12-34-25(23)36)20(8-32-19)37-5-1-2-18(30)21(37)10-38-11-22(28)29/h3-4,6-8,12-13,18,21-22H,1-2,5,9-11,30H2,(H2,31,33,34)/t18-,21?/m1/s1.
What are the key properties of 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 530.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3R)-3-amino-2-(2,2-difluoroethoxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 167289124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).