(2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide

C35H50FN7O6S — CID 167320967

About (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide

(2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide (PubChem CID 167320967) has the molecular formula C35H50FN7O6S and a molecular weight of 715.89 g/mol. Its IUPAC name is (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide
• PubChem CID: 167320967
• Molecular Formula: C35H50FN7O6S
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.35
• IUPAC Name: (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide
• SMILES: C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)N4CCC[C@@H]4C)CO3)CC2)C1
• InChI: InChI=1S/C35H50FN7O6S/c1-24-5-4-12-42(24)50(45,46)39-28-7-8-29(48-20-28)17-40-13-10-35(11-14-40)21-41(22-35)33-32(16-37-23-38-33)49-31-9-6-27(36)15-30(31)34(44)43-25(2)18-47-19-26(43)3/h6,9,15-16,23-26,28-29,39H,4-5,7-8,10-14,17-22H2,1-3H3/t24-,25+,26+,28+,29-/m0/s1
• InChIKey: WWDFYEKWZDBCLS-IQHLRJQLSA-N
• XLogP: 3.43
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide?

The IUPAC name of (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide (CID 167320967) is (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide.

What is the SMILES notation for (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide?

The canonical SMILES for (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide is C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)N4CCC[C@@H]4C)CO3)CC2)C1.

What is the InChIKey of (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide?

The InChIKey is WWDFYEKWZDBCLS-IQHLRJQLSA-N. The full InChI is InChI=1S/C35H50FN7O6S/c1-24-5-4-12-42(24)50(45,46)39-28-7-8-29(48-20-28)17-40-13-10-35(11-14-40)21-41(22-35)33-32(16-37-23-38-33)49-31-9-6-27(36)15-30(31)34(44)43-25(2)18-47-19-26(43)3/h6,9,15-16,23-26,28-29,39H,4-5,7-8,10-14,17-22H2,1-3H3/t24-,25+,26+,28+,29-/m0/s1.

What are the key properties of (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide?

(2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide has a molecular weight of 715.89 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 167320967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).