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

C27H35FN6O3S — CID 156550433

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

(4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol (PubChem CID 156550433) has the molecular formula C27H35FN6O3S and a molecular weight of 542.68 g/mol. Its IUPAC name is (4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol.

Molecular Properties

• Compound Name: (4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol
• PubChem CID: 156550433
• Molecular Formula: C27H35FN6O3S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.25
• IUPAC Name: (4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol
• SMILES: CCS(=O)(=O)CC1CN(c2ccc(C)c3cc(Nc4ccnc(N5C[C@H](F)[C@H](O)C(C)(C)C5)n4)ncc23)C1
• InChI: InChI=1S/C27H35FN6O3S/c1-5-38(36,37)15-18-12-33(13-18)22-7-6-17(2)19-10-24(30-11-20(19)22)31-23-8-9-29-26(32-23)34-14-21(28)25(35)27(3,4)16-34/h6-11,18,21,25,35H,5,12-16H2,1-4H3,(H,29,30,31,32)/t21-,25-/m0/s1
• InChIKey: KVJQGZCYBLDYTC-OFVILXPXSA-N
• XLogP: 3.49
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol (CID 156550433) is (4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol.

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

The canonical SMILES for (4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol is CCS(=O)(=O)CC1CN(c2ccc(C)c3cc(Nc4ccnc(N5C[C@H](F)[C@H](O)C(C)(C)C5)n4)ncc23)C1.

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

The InChIKey is KVJQGZCYBLDYTC-OFVILXPXSA-N. The full InChI is InChI=1S/C27H35FN6O3S/c1-5-38(36,37)15-18-12-33(13-18)22-7-6-17(2)19-10-24(30-11-20(19)22)31-23-8-9-29-26(32-23)34-14-21(28)25(35)27(3,4)16-34/h6-11,18,21,25,35H,5,12-16H2,1-4H3,(H,29,30,31,32)/t21-,25-/m0/s1.

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

(4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol has a molecular weight of 542.68 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-methylisoquinolin-3-yl]amino]pyrimidin-2-yl]-5-fluoro-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 156550433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).