1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol

C26H36ClFN6O2 — CID 88971109

About 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol

1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol (PubChem CID 88971109) has the molecular formula C26H36ClFN6O2 and a molecular weight of 519.07 g/mol. Its IUPAC name is 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol
• PubChem CID: 88971109
• Molecular Formula: C26H36ClFN6O2
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.26
• IUPAC Name: 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol
• SMILES: [H]/N=C/C1(CNc2cccc(-c3cc(NC4CCC(NCC(O)CF)CC4)ncc3Cl)n2)CCOCC1
• InChI: InChI=1S/C26H36ClFN6O2/c27-22-15-31-25(33-19-6-4-18(5-7-19)30-14-20(35)13-28)12-21(22)23-2-1-3-24(34-23)32-17-26(16-29)8-10-36-11-9-26/h1-3,12,15-16,18-20,29-30,35H,4-11,13-14,17H2,(H,31,33)(H,32,34)/b29-16+
• InChIKey: UMKXRHTZHFSTJY-MUFRIFMGSA-N
• XLogP: 4.30
• TPSA: 115.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol?

The IUPAC name of 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol (CID 88971109) is 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol.

What is the SMILES notation for 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol?

The canonical SMILES for 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol is [H]/N=C/C1(CNc2cccc(-c3cc(NC4CCC(NCC(O)CF)CC4)ncc3Cl)n2)CCOCC1.

What is the InChIKey of 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol?

The InChIKey is UMKXRHTZHFSTJY-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H36ClFN6O2/c27-22-15-31-25(33-19-6-4-18(5-7-19)30-14-20(35)13-28)12-21(22)23-2-1-3-24(34-23)32-17-26(16-29)8-10-36-11-9-26/h1-3,12,15-16,18-20,29-30,35H,4-11,13-14,17H2,(H,31,33)(H,32,34)/b29-16+.

What are the key properties of 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol?

1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol has a molecular weight of 519.07 g/mol, XLogP of 4.30, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[5-chloro-4-[6-[(4-methanimidoyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-3-fluoropropan-2-ol is sourced from PubChem (CID 88971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).