3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione

C29H40F2N8O5S — CID 178017436

About 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione

3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 178017436) has the molecular formula C29H40F2N8O5S and a molecular weight of 650.75 g/mol. Its IUPAC name is 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione
• PubChem CID: 178017436
• Molecular Formula: C29H40F2N8O5S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.28
• IUPAC Name: 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione
• SMILES: COc1cc(C2CCN(CCCS(=O)N3CCC(Nc4ncc(OC(F)F)cn4)CC3)CC2)cnc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C29H40F2N8O5S/c1-43-24-15-20(16-32-26(24)36-23-3-4-25(40)37-27(23)41)19-5-10-38(11-6-19)9-2-14-45(42)39-12-7-21(8-13-39)35-29-33-17-22(18-34-29)44-28(30)31/h15-19,21,23,28H,2-14H2,1H3,(H,32,36)(H,33,34,35)(H,37,40,41)
• InChIKey: QPVRFPGTHRPDEF-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione?

The IUPAC name of 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione (CID 178017436) is 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione.

What is the SMILES notation for 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione?

The canonical SMILES for 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione is COc1cc(C2CCN(CCCS(=O)N3CCC(Nc4ncc(OC(F)F)cn4)CC3)CC2)cnc1NC1CCC(=O)NC1=O.

What is the InChIKey of 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione?

The InChIKey is QPVRFPGTHRPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N8O5S/c1-43-24-15-20(16-32-26(24)36-23-3-4-25(40)37-27(23)41)19-5-10-38(11-6-19)9-2-14-45(42)39-12-7-21(8-13-39)35-29-33-17-22(18-34-29)44-28(30)31/h15-19,21,23,28H,2-14H2,1H3,(H,32,36)(H,33,34,35)(H,37,40,41).

What are the key properties of 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione?

3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 650.75 g/mol, XLogP of 2.51, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 178017436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).