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

C23H24F4N8O2S — CID 176801984

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

(1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 176801984) has the molecular formula C23H24F4N8O2S and a molecular weight of 552.56 g/mol. Its IUPAC name is (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 176801984
• Molecular Formula: C23H24F4N8O2S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.17
• IUPAC Name: (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2nc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)s2)cc1F
• InChI: InChI=1S/C23H24F4N8O2S/c1-37-15-6-12(24)11(5-13(15)25)21-33-14(7-35-10-32-16-19(28)30-9-31-20(16)35)22(38-21)34-4-2-3-23(29,8-34)17(36)18(26)27/h5-6,9-10,17-18,36H,2-4,7-8,29H2,1H3,(H2,28,30,31)/t17-,23+/m1/s1
• InChIKey: CVNINEZIGMHMRK-HXOBKFHXSA-N
• XLogP: 2.79
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol (CID 176801984) is (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol.

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

The canonical SMILES for (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2nc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)s2)cc1F.

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

The InChIKey is CVNINEZIGMHMRK-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H24F4N8O2S/c1-37-15-6-12(24)11(5-13(15)25)21-33-14(7-35-10-32-16-19(28)30-9-31-20(16)35)22(38-21)34-4-2-3-23(29,8-34)17(36)18(26)27/h5-6,9-10,17-18,36H,2-4,7-8,29H2,1H3,(H2,28,30,31)/t17-,23+/m1/s1.

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

(1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 552.56 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176801984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).