1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C28H36F2N8O3 — CID 166713528

About 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 166713528) has the molecular formula C28H36F2N8O3 and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
• PubChem CID: 166713528
• Molecular Formula: C28H36F2N8O3
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.29
• IUPAC Name: 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
• SMILES: CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(N3CC4(CCN(C(C)=O)CC4)C3)n1)C2
• InChI: InChI=1S/C28H36F2N8O3/c1-19(39)35-9-4-27(5-10-35)15-37(16-27)24-14-23(32-22-13-21(3-8-31-22)41-25(29)30)33-26(34-24)38-17-28(18-38)6-11-36(12-7-28)20(2)40/h3,8,13-14,25H,4-7,9-12,15-18H2,1-2H3,(H,31,32,33,34)
• InChIKey: CTHRPOFDQDQLLE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

The IUPAC name of 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 166713528) is 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

What is the SMILES notation for 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

The canonical SMILES for 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(N3CC4(CCN(C(C)=O)CC4)C3)n1)C2.

What is the InChIKey of 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

The InChIKey is CTHRPOFDQDQLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N8O3/c1-19(39)35-9-4-27(5-10-35)15-37(16-27)24-14-23(32-22-13-21(3-8-31-22)41-25(29)30)33-26(34-24)38-17-28(18-38)6-11-36(12-7-28)20(2)40/h3,8,13-14,25H,4-7,9-12,15-18H2,1-2H3,(H,31,32,33,34).

What are the key properties of 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 570.65 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 166713528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).