(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

C22H26F2N8O — CID 176722416

About (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

(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 (PubChem CID 176722416) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 176722416
• Molecular Formula: C22H26F2N8O
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.22
• IUPAC Name: (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
• SMILES: Nc1ncnc2c1ncn2Cc1cc(C2CC2)ncc1N1C[C@@](N)([C@H](O)C(F)F)C2CC1C2
• InChI: InChI=1S/C22H26F2N8O/c23-19(24)18(33)22(26)8-32(14-4-13(22)5-14)16-6-27-15(11-1-2-11)3-12(16)7-31-10-30-17-20(25)28-9-29-21(17)31/h3,6,9-11,13-14,18-19,33H,1-2,4-5,7-8,26H2,(H2,25,28,29)/t13?,14?,18-,22+/m1/s1
• InChIKey: KBFRTPYXBNNUMH-YQCZGSKQSA-N
• XLogP: 1.65
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Nc1ncnc2c1ncn2Cc1cc(C2CC2)ncc1N1C[C@@](N)([C@H](O)C(F)F)C2CC1C2.

What is the InChIKey of (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?

The InChIKey is KBFRTPYXBNNUMH-YQCZGSKQSA-N. The full InChI is InChI=1S/C22H26F2N8O/c23-19(24)18(33)22(26)8-32(14-4-13(22)5-14)16-6-27-15(11-1-2-11)3-12(16)7-31-10-30-17-20(25)28-9-29-21(17)31/h3,6,9-11,13-14,18-19,33H,1-2,4-5,7-8,26H2,(H2,25,28,29)/t13?,14?,18-,22+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 456.50 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 176722416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).