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

C27H34FN7O2 — CID 167440710

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

4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one (PubChem CID 167440710) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one
• PubChem CID: 167440710
• Molecular Formula: C27H34FN7O2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.28
• IUPAC Name: 4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one
• SMILES: CC(C)c1ccc(N2CCN(C)C(=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
• InChI: InChI=1S/C27H34FN7O2/c1-17(2)18-5-6-21(34-12-11-33(4)25(37)15-34)20-14-30-24(13-19(18)20)31-23-7-9-29-26(32-23)35-10-8-22(36)27(3,28)16-35/h5-7,9,13-14,17,22,36H,8,10-12,15-16H2,1-4H3,(H,29,30,31,32)/t22-,27+/m1/s1
• InChIKey: QYRMBULIARAJBN-AMGIVPHBSA-N
• XLogP: 3.47
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one (CID 167440710) is 4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one.

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

The canonical SMILES for 4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one is CC(C)c1ccc(N2CCN(C)C(=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.

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

The InChIKey is QYRMBULIARAJBN-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-17(2)18-5-6-21(34-12-11-33(4)25(37)15-34)20-14-30-24(13-19(18)20)31-23-7-9-29-26(32-23)35-10-8-22(36)27(3,28)16-35/h5-7,9,13-14,17,22,36H,8,10-12,15-16H2,1-4H3,(H,29,30,31,32)/t22-,27+/m1/s1.

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

4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one has a molecular weight of 507.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 167440710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).