1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol

C24H23F5N8O — CID 164850554

IUPAC1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)[C@H]1C(O)C(F)(F)F
InChIInChI=1S/C24H23F5N8O/c25-14-4-3-12(6-15(14)26)17-7-13(9-36-11-35-19-22(31)33-10-34-23(19)36)18(8-32-17)37-5-1-2-16(30)20(37)21(38)24(27,28)29/h3-4,6-8,10-11,16,20-21,38H,1-2,5,9,30H2,(H2,31,33,34)/t16-,20+,21?/m1/s1
InChIKeyFIHONNHTLHRHPU-DPVFXHEMSA-N
MW534.49 g/mol
LogP3.02
Rot. Bonds5

About 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol

1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol (PubChem CID 164850554) has the molecular formula C24H23F5N8O and a molecular weight of 534.49 g/mol. Its IUPAC name is 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol
PubChem CID164850554
Molecular FormulaC24H23F5N8O
Molecular Weight534.49 g/mol
Exact Mass534.19
IUPAC Name1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)[C@H]1C(O)C(F)(F)F
InChIInChI=1S/C24H23F5N8O/c25-14-4-3-12(6-15(14)26)17-7-13(9-36-11-35-19-22(31)33-10-34-23(19)36)18(8-32-17)37-5-1-2-16(30)20(37)21(38)24(27,28)29/h3-4,6-8,10-11,16,20-21,38H,1-2,5,9,30H2,(H2,31,33,34)/t16-,20+,21?/m1/s1
InChIKeyFIHONNHTLHRHPU-DPVFXHEMSA-N
XLogP3.02
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol (CID 164850554) is 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)[C@H]1C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is FIHONNHTLHRHPU-DPVFXHEMSA-N. The full InChI is InChI=1S/C24H23F5N8O/c25-14-4-3-12(6-15(14)26)17-7-13(9-36-11-35-19-22(31)33-10-34-23(19)36)18(8-32-17)37-5-1-2-16(30)20(37)21(38)24(27,28)29/h3-4,6-8,10-11,16,20-21,38H,1-2,5,9,30H2,(H2,31,33,34)/t16-,20+,21?/m1/s1.
What are the key properties of 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol?
1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 534.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 164850554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).