1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone

C29H37FN6O3 — CID 166550029

About 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone

1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone (PubChem CID 166550029) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone
• PubChem CID: 166550029
• Molecular Formula: C29H37FN6O3
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.29
• IUPAC Name: 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(C(C)Oc2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
• InChI: InChI=1S/C29H37FN6O3/c1-17(2)21-6-7-24(39-18(3)20-14-36(15-20)19(4)37)23-13-32-27(12-22(21)23)33-26-8-10-31-28(34-26)35-11-9-25(38)29(5,30)16-35/h6-8,10,12-13,17-18,20,25,38H,9,11,14-16H2,1-5H3,(H,31,32,33,34)/t18?,25-,29+/m1/s1
• InChIKey: SHGJOOFUTOQQQY-UBJPIGMUSA-N
• XLogP: 4.44
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone (CID 166550029) is 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C(C)Oc2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1.

What is the InChIKey of 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone?

The InChIKey is SHGJOOFUTOQQQY-UBJPIGMUSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-17(2)21-6-7-24(39-18(3)20-14-36(15-20)19(4)37)23-13-32-27(12-22(21)23)33-26-8-10-31-28(34-26)35-11-9-25(38)29(5,30)16-35/h6-8,10,12-13,17-18,20,25,38H,9,11,14-16H2,1-5H3,(H,31,32,33,34)/t18?,25-,29+/m1/s1.

What are the key properties of 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone?

1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone has a molecular weight of 536.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166550029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).