(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C26H27F3N10O — CID 170601115

About (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601115) has the molecular formula C26H27F3N10O and a molecular weight of 552.57 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 170601115
• Molecular Formula: C26H27F3N10O
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.23
• IUPAC Name: (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: Cn1ncc2cc(-c3ccc(N4CCC[C@](N)([C@H](O)C(F)F)C4)c(Cn4cnc5c(N)ncnc54)n3)c(F)cc21
• InChI: InChI=1S/C26H27F3N10O/c1-37-20-8-16(27)15(7-14(20)9-35-37)17-3-4-19(38-6-2-5-26(31,11-38)22(40)23(28)29)18(36-17)10-39-13-34-21-24(30)32-12-33-25(21)39/h3-4,7-9,12-13,22-23,40H,2,5-6,10-11,31H2,1H3,(H2,30,32,33)/t22-,26-/m1/s1
• InChIKey: IYIGTLZVVGDZEA-ATIYNZHBSA-N
• XLogP: 2.47
• TPSA: 149.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601115) is (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is Cn1ncc2cc(-c3ccc(N4CCC[C@](N)([C@H](O)C(F)F)C4)c(Cn4cnc5c(N)ncnc54)n3)c(F)cc21.

What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The InChIKey is IYIGTLZVVGDZEA-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H27F3N10O/c1-37-20-8-16(27)15(7-14(20)9-35-37)17-3-4-19(38-6-2-5-26(31,11-38)22(40)23(28)29)18(36-17)10-39-13-34-21-24(30)32-12-33-25(21)39/h3-4,7-9,12-13,22-23,40H,2,5-6,10-11,31H2,1H3,(H2,30,32,33)/t22-,26-/m1/s1.

What are the key properties of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 552.57 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).