N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide

C32H37FN6O2 — CID 122488137

About N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide

N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide (PubChem CID 122488137) has the molecular formula C32H37FN6O2 and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
• PubChem CID: 122488137
• Molecular Formula: C32H37FN6O2
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.30
• IUPAC Name: N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
• SMILES: O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCN2CCC1CC2)c1ccc(-c2ncccn2)cc1
• InChI: InChI=1S/C32H37FN6O2/c33-25-10-8-22(9-11-25)27-21-29(27)34-14-1-3-28(32(41)39-20-19-38-17-12-26(39)13-18-38)37-31(40)24-6-4-23(5-7-24)30-35-15-2-16-36-30/h2,4-11,15-16,26-29,34H,1,3,12-14,17-21H2,(H,37,40)/t27-,28-,29+/m0/s1
• InChIKey: GZQKCYLZLPTGBA-YTCPBCGMSA-N
• XLogP: 3.61
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

The IUPAC name of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide (CID 122488137) is N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide.

What is the SMILES notation for N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

The canonical SMILES for N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCN2CCC1CC2)c1ccc(-c2ncccn2)cc1.

What is the InChIKey of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

The InChIKey is GZQKCYLZLPTGBA-YTCPBCGMSA-N. The full InChI is InChI=1S/C32H37FN6O2/c33-25-10-8-22(9-11-25)27-21-29(27)34-14-1-3-28(32(41)39-20-19-38-17-12-26(39)13-18-38)37-31(40)24-6-4-23(5-7-24)30-35-15-2-16-36-30/h2,4-11,15-16,26-29,34H,1,3,12-14,17-21H2,(H,37,40)/t27-,28-,29+/m0/s1.

What are the key properties of N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 556.69 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 122488137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).