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

C28H37FN6O4S — CID 156550369

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

(3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (PubChem CID 156550369) has the molecular formula C28H37FN6O4S and a molecular weight of 572.71 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: (3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
• PubChem CID: 156550369
• Molecular Formula: C28H37FN6O4S
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.26
• IUPAC Name: (3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
• SMILES: C[C@@H](CO)c1ccc(N2C[C@@H](CS(C)(=O)=O)[C@@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
• InChI: InChI=1S/C28H37FN6O4S/c1-17(14-36)20-5-6-23(35-13-19(18(35)2)15-40(4,38)39)22-12-31-26(11-21(20)22)32-25-7-9-30-27(33-25)34-10-8-24(37)28(3,29)16-34/h5-7,9,11-12,17-19,24,36-37H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t17-,18-,19-,24+,28-/m0/s1
• InChIKey: MWFRGBXGBBPESD-YOEQBRMVSA-N
• XLogP: 3.03
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (CID 156550369) is (3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.

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

The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is C[C@@H](CO)c1ccc(N2C[C@@H](CS(C)(=O)=O)[C@@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.

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

The InChIKey is MWFRGBXGBBPESD-YOEQBRMVSA-N. The full InChI is InChI=1S/C28H37FN6O4S/c1-17(14-36)20-5-6-23(35-13-19(18(35)2)15-40(4,38)39)22-12-31-26(11-21(20)22)32-25-7-9-30-27(33-25)34-10-8-24(37)28(3,29)16-34/h5-7,9,11-12,17-19,24,36-37H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t17-,18-,19-,24+,28-/m0/s1.

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

(3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol has a molecular weight of 572.71 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 156550369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).