Abemaciclib

C₂₇H₃₂F₂N₈ — CID 46220502

About Abemaciclib

Abemaciclib (PubChem CID 46220502) has the molecular formula C₂₇H₃₂F₂N₈ and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: Abemaciclib
• PubChem CID: 46220502
• Molecular Formula: C₂₇H₃₂F₂N₈
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
• InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Abemaciclib?

The IUPAC name of Abemaciclib (CID 46220502) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for Abemaciclib?

The canonical SMILES for Abemaciclib is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

What is the InChIKey of Abemaciclib?

The InChIKey is UZWDCWONPYILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34).

What are the key properties of Abemaciclib?

Abemaciclib has a molecular weight of 506.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Abemaciclib is sourced from PubChem (CID 46220502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46220502 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5259 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.