(1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol

C23H25F4N9O2 — CID 170601130

About (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601130) has the molecular formula C23H25F4N9O2 and a molecular weight of 535.51 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 170601130
• Molecular Formula: C23H25F4N9O2
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.21
• IUPAC Name: (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2nc(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)[nH]2)cc1F
• InChI: InChI=1S/C23H25F4N9O2/c1-38-15-6-12(24)11(5-13(15)25)20-33-14(7-36-10-32-16-19(28)30-9-31-22(16)36)21(34-20)35-4-2-3-23(29,8-35)17(37)18(26)27/h5-6,9-10,17-18,37H,2-4,7-8,29H2,1H3,(H,33,34)(H2,28,30,31)/t17-,23-/m1/s1
• InChIKey: ZTSLCIDLTZASOJ-UZUQRXQVSA-N
• XLogP: 2.06
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601130) is (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2nc(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)[nH]2)cc1F.

What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

The InChIKey is ZTSLCIDLTZASOJ-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H25F4N9O2/c1-38-15-6-12(24)11(5-13(15)25)20-33-14(7-36-10-32-16-19(28)30-9-31-22(16)36)21(34-20)35-4-2-3-23(29,8-35)17(37)18(26)27/h5-6,9-10,17-18,37H,2-4,7-8,29H2,1H3,(H,33,34)(H2,28,30,31)/t17-,23-/m1/s1.

What are the key properties of (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

(1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 535.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).