[3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone

C30H34F2N8O2 — CID 66664529

About [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone

[3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 66664529) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone
• PubChem CID: 66664529
• Molecular Formula: C30H34F2N8O2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone
• SMILES: CC(C)c1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N6CCCC(O)C6)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C30H34F2N8O2/c1-18(2)20-13-33-30(34-14-20)38-10-7-21(8-11-38)40-16-24(32)26-27(35-17-36-28(26)40)37-25-6-5-19(12-23(25)31)29(42)39-9-3-4-22(41)15-39/h5-6,12-14,16-18,21-22,41H,3-4,7-11,15H2,1-2H3,(H,35,36,37)
• InChIKey: BNNPRQAAAYLSFB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 66664529) is [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone is CC(C)c1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N6CCCC(O)C6)cc5F)ncnc43)CC2)nc1.

What is the InChIKey of [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone?

The InChIKey is BNNPRQAAAYLSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-18(2)20-13-33-30(34-14-20)38-10-7-21(8-11-38)40-16-24(32)26-27(35-17-36-28(26)40)37-25-6-5-19(12-23(25)31)29(42)39-9-3-4-22(41)15-39/h5-6,12-14,16-18,21-22,41H,3-4,7-11,15H2,1-2H3,(H,35,36,37).

What are the key properties of [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone?

[3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 576.65 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 66664529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).