(4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol

C26H32F2N6O3S — CID 156549845

About (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol

(4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol (PubChem CID 156549845) has the molecular formula C26H32F2N6O3S and a molecular weight of 546.64 g/mol. Its IUPAC name is (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

• Compound Name: (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
• PubChem CID: 156549845
• Molecular Formula: C26H32F2N6O3S
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.22
• IUPAC Name: (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
• SMILES: C[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(F)c2cc(Nc3ccnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)ncc12
• InChI: InChI=1S/C26H32F2N6O3S/c1-15-16(13-38(4,36)37)11-34(15)21-6-5-19(27)17-9-23(30-10-18(17)21)31-22-7-8-29-25(32-22)33-12-20(28)24(35)26(2,3)14-33/h5-10,15-16,20,24,35H,11-14H2,1-4H3,(H,29,30,31,32)/t15-,16-,20-,24-/m1/s1
• InChIKey: FYIHMAPGQCIJEV-ZMTGESCRSA-N
• XLogP: 3.32
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?

The IUPAC name of (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol (CID 156549845) is (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol.

What is the SMILES notation for (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?

The canonical SMILES for (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol is C[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(F)c2cc(Nc3ccnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)ncc12.

What is the InChIKey of (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?

The InChIKey is FYIHMAPGQCIJEV-ZMTGESCRSA-N. The full InChI is InChI=1S/C26H32F2N6O3S/c1-15-16(13-38(4,36)37)11-34(15)21-6-5-19(27)17-9-23(30-10-18(17)21)31-22-7-8-29-25(32-22)33-12-20(28)24(35)26(2,3)14-33/h5-10,15-16,20,24,35H,11-14H2,1-4H3,(H,29,30,31,32)/t15-,16-,20-,24-/m1/s1.

What are the key properties of (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?

(4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 546.64 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 156549845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).