3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione

C32H41FN6O2 — CID 163547765

About 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione

3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 163547765) has the molecular formula C32H41FN6O2 and a molecular weight of 560.72 g/mol. Its IUPAC name is 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 163547765
• Molecular Formula: C32H41FN6O2
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.33
• IUPAC Name: 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CCC1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2C)CCN1C1CCN(Cc2ccc(C)cc2F)CC1
• InChI: InChI=1S/C32H41FN6O2/c1-4-25-19-38(13-14-39(25)26-9-11-37(12-10-26)18-22-6-5-20(2)15-27(22)33)32-21(3)16-24(17-34-32)36-29-28(30(40)31(29)41)35-23-7-8-23/h5-6,15-17,23,25-26,35-36H,4,7-14,18-19H2,1-3H3
• InChIKey: FGMKSRPZERLYOI-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 80.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione (CID 163547765) is 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione is CCC1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2C)CCN1C1CCN(Cc2ccc(C)cc2F)CC1.

What is the InChIKey of 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is FGMKSRPZERLYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-4-25-19-38(13-14-39(25)26-9-11-37(12-10-26)18-22-6-5-20(2)15-27(22)33)32-21(3)16-24(17-34-32)36-29-28(30(40)31(29)41)35-23-7-8-23/h5-6,15-17,23,25-26,35-36H,4,7-14,18-19H2,1-3H3.

What are the key properties of 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione?

3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 560.72 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 163547765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).