2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide

C33H47FN6O6S — CID 167320968

About 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide

2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide (PubChem CID 167320968) has the molecular formula C33H47FN6O6S and a molecular weight of 674.84 g/mol. Its IUPAC name is 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide
• PubChem CID: 167320968
• Molecular Formula: C33H47FN6O6S
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.33
• IUPAC Name: 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide
• SMILES: CCNS(=O)(=O)[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C2CCC2O)C3)OC1
• InChI: InChI=1S/C33H47FN6O6S/c1-4-37-47(43,44)25-7-6-24(45-18-25)17-38-13-11-33(12-14-38)19-39(20-33)31-30(16-35-21-36-31)46-29-10-5-23(34)15-26(29)32(42)40(22(2)3)27-8-9-28(27)41/h5,10,15-16,21-22,24-25,27-28,37,41H,4,6-9,11-14,17-20H2,1-3H3/t24-,25+,27?,28?/m0/s1
• InChIKey: YDUPBMTXGKYRTD-UZAFFBQHSA-N
• XLogP: 3.17
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide?

The IUPAC name of 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide (CID 167320968) is 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide is CCNS(=O)(=O)[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C2CCC2O)C3)OC1.

What is the InChIKey of 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide?

The InChIKey is YDUPBMTXGKYRTD-UZAFFBQHSA-N. The full InChI is InChI=1S/C33H47FN6O6S/c1-4-37-47(43,44)25-7-6-24(45-18-25)17-38-13-11-33(12-14-38)19-39(20-33)31-30(16-35-21-36-31)46-29-10-5-23(34)15-26(29)32(42)40(22(2)3)27-8-9-28(27)41/h5,10,15-16,21-22,24-25,27-28,37,41H,4,6-9,11-14,17-20H2,1-3H3/t24-,25+,27?,28?/m0/s1.

What are the key properties of 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide?

2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide has a molecular weight of 674.84 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 167320968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).