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

C30H43FN6O4 — CID 166131373

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

2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide (PubChem CID 166131373) has the molecular formula C30H43FN6O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
• PubChem CID: 166131373
• Molecular Formula: C30H43FN6O4
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.33
• IUPAC Name: 2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
• SMILES: COCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N)CO3)CC2)C1)C(C)C
• InChI: InChI=1S/C30H43FN6O4/c1-21(2)37(12-13-39-3)29(38)25-14-22(31)4-7-26(25)41-27-15-33-20-34-28(27)36-18-30(19-36)8-10-35(11-9-30)16-24-6-5-23(32)17-40-24/h4,7,14-15,20-21,23-24H,5-6,8-13,16-19,32H2,1-3H3/t23-,24+/m1/s1
• InChIKey: XTABZQVLMQIEKP-RPWUZVMVSA-N
• XLogP: 3.31
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide (CID 166131373) is 2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide.

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

The canonical SMILES for 2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide is COCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N)CO3)CC2)C1)C(C)C.

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

The InChIKey is XTABZQVLMQIEKP-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H43FN6O4/c1-21(2)37(12-13-39-3)29(38)25-14-22(31)4-7-26(25)41-27-15-33-20-34-28(27)36-18-30(19-36)8-10-35(11-9-30)16-24-6-5-23(32)17-40-24/h4,7,14-15,20-21,23-24H,5-6,8-13,16-19,32H2,1-3H3/t23-,24+/m1/s1.

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

2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide has a molecular weight of 570.71 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 166131373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).