2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride

C36H54ClFN8O4S — CID 171059740

About 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride

2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 171059740) has the molecular formula C36H54ClFN8O4S and a molecular weight of 749.40 g/mol. Its IUPAC name is 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
• PubChem CID: 171059740
• Molecular Formula: C36H54ClFN8O4S
• Molecular Weight: 749.40 g/mol
• Exact Mass: 748.37
• IUPAC Name: 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CNC5)C4)CC3)CC2)C1)C(C)C.Cl
• InChI: InChI=1S/C36H53FN8O4S.ClH/c1-26(2)45(27(3)4)34(46)30-17-29(37)5-6-31(30)49-32-18-38-25-40-33(32)42-22-35(23-42)9-14-41(15-10-35)19-28-7-12-43(13-8-28)50(47,48)44-16-11-36(24-44)20-39-21-36;/h5-6,17-18,25-28,39H,7-16,19-24H2,1-4H3;1H
• InChIKey: JMWIHJMCYNOPBR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.40
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

The IUPAC name of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride (CID 171059740) is 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

The canonical SMILES for 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CNC5)C4)CC3)CC2)C1)C(C)C.Cl.

What is the InChIKey of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

The InChIKey is JMWIHJMCYNOPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53FN8O4S.ClH/c1-26(2)45(27(3)4)34(46)30-17-29(37)5-6-31(30)49-32-18-38-25-40-33(32)42-22-35(23-42)9-14-41(15-10-35)19-28-7-12-43(13-8-28)50(47,48)44-16-11-36(24-44)20-39-21-36;/h5-6,17-18,25-28,39H,7-16,19-24H2,1-4H3;1H.

What are the key properties of 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 749.40 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 171059740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).