2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C37H44FN7O2S — CID 167204925

About 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 167204925) has the molecular formula C37H44FN7O2S and a molecular weight of 669.87 g/mol. Its IUPAC name is 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 167204925
• Molecular Formula: C37H44FN7O2S
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.33
• IUPAC Name: 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC#Cc3ccc(SN4C[C@@H]5C[C@H]4CN5)cc3)CC2)C1)C(C)C
• InChI: InChI=1S/C37H44FN7O2S/c1-4-44(26(2)3)36(46)32-18-28(38)9-12-33(32)47-34-21-39-25-41-35(34)43-23-37(24-43)13-16-42(17-14-37)15-5-6-27-7-10-31(11-8-27)48-45-22-29-19-30(45)20-40-29/h7-12,18,21,25-26,29-30,40H,4,13-17,19-20,22-24H2,1-3H3/t29-,30-/m0/s1
• InChIKey: GVECLUUFUNHHOJ-KYJUHHDHSA-N
• XLogP: 5.29
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 167204925) is 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC#Cc3ccc(SN4C[C@@H]5C[C@H]4CN5)cc3)CC2)C1)C(C)C.

What is the InChIKey of 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is GVECLUUFUNHHOJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H44FN7O2S/c1-4-44(26(2)3)36(46)32-18-28(38)9-12-33(32)47-34-21-39-25-41-35(34)43-23-37(24-43)13-16-42(17-14-37)15-5-6-27-7-10-31(11-8-27)48-45-22-29-19-30(45)20-40-29/h7-12,18,21,25-26,29-30,40H,4,13-17,19-20,22-24H2,1-3H3/t29-,30-/m0/s1.

What are the key properties of 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 669.87 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]phenyl]prop-2-ynyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 167204925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).