(1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol

C27H35FN6O3S — CID 156550683

About (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol

(1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol (PubChem CID 156550683) has the molecular formula C27H35FN6O3S and a molecular weight of 542.68 g/mol. Its IUPAC name is (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol
• PubChem CID: 156550683
• Molecular Formula: C27H35FN6O3S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.25
• IUPAC Name: (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol
• SMILES: CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@](F)([C@H](C)O)C4)n3)cc12
• InChI: InChI=1S/C27H35FN6O3S/c1-17(2)20-5-6-23(34-13-19(14-34)15-38(4,36)37)22-12-30-25(11-21(20)22)31-24-7-9-29-26(32-24)33-10-8-27(28,16-33)18(3)35/h5-7,9,11-12,17-19,35H,8,10,13-16H2,1-4H3,(H,29,30,31,32)/t18-,27-/m0/s1
• InChIKey: TVQQCKNVZYHSLJ-MYUZEXMDSA-N
• XLogP: 3.67
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol?

The IUPAC name of (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol (CID 156550683) is (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol.

What is the SMILES notation for (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol?

The canonical SMILES for (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@](F)([C@H](C)O)C4)n3)cc12.

What is the InChIKey of (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol?

The InChIKey is TVQQCKNVZYHSLJ-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H35FN6O3S/c1-17(2)20-5-6-23(34-13-19(14-34)15-38(4,36)37)22-12-30-25(11-21(20)22)31-24-7-9-29-26(32-24)33-10-8-27(28,16-33)18(3)35/h5-7,9,11-12,17-19,35H,8,10,13-16H2,1-4H3,(H,29,30,31,32)/t18-,27-/m0/s1.

What are the key properties of (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol?

(1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol has a molecular weight of 542.68 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 156550683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).