(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

C23H24F3N9O — CID 164850545

About (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

(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 (PubChem CID 164850545) has the molecular formula C23H24F3N9O and a molecular weight of 499.50 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 164850545
• Molecular Formula: C23H24F3N9O
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.21
• IUPAC Name: (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
• SMILES: Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)cn2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
• InChI: InChI=1S/C23H24F3N9O/c24-14-2-3-15(29-7-14)16-6-13(9-35-12-33-18-21(27)31-11-32-22(18)35)17(8-30-16)34-5-1-4-23(28,10-34)19(36)20(25)26/h2-3,6-8,11-12,19-20,36H,1,4-5,9-10,28H2,(H2,27,31,32)/t19-,23+/m0/s1
• InChIKey: WUTTVSGGMUJTHP-WMZHIEFXSA-N
• XLogP: 1.98
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)cn2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1.

What is the InChIKey of (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?

The InChIKey is WUTTVSGGMUJTHP-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H24F3N9O/c24-14-2-3-15(29-7-14)16-6-13(9-35-12-33-18-21(27)31-11-32-22(18)35)17(8-30-16)34-5-1-4-23(28,10-34)19(36)20(25)26/h2-3,6-8,11-12,19-20,36H,1,4-5,9-10,28H2,(H2,27,31,32)/t19-,23+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 499.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 164850545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).