[6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C31H34FN7O3S — CID 171743607

About [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 171743607) has the molecular formula C31H34FN7O3S and a molecular weight of 603.72 g/mol. Its IUPAC name is [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 171743607
• Molecular Formula: C31H34FN7O3S
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.24
• IUPAC Name: [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• SMILES: CS(=O)(=O)N1CCN(C(=O)c2cc(CCCNC3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(-n4cccn4)cc3)n2)CC1
• InChI: InChI=1S/C31H34FN7O3S/c1-43(41,42)38-18-16-37(17-19-38)31(40)29-20-25(4-2-13-33-28-21-27(28)22-5-9-24(32)10-6-22)35-30(36-29)23-7-11-26(12-8-23)39-15-3-14-34-39/h3,5-12,14-15,20,27-28,33H,2,4,13,16-19,21H2,1H3/t27-,28?/m0/s1
• InChIKey: YDXCAJSFSSYPBT-MBMZGMDYSA-N
• XLogP: 3.26
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 171743607) is [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(CCCNC3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(-n4cccn4)cc3)n2)CC1.

What is the InChIKey of [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The InChIKey is YDXCAJSFSSYPBT-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H34FN7O3S/c1-43(41,42)38-18-16-37(17-19-38)31(40)29-20-25(4-2-13-33-28-21-27(28)22-5-9-24(32)10-6-22)35-30(36-29)23-7-11-26(12-8-23)39-15-3-14-34-39/h3,5-12,14-15,20,27-28,33H,2,4,13,16-19,21H2,1H3/t27-,28?/m0/s1.

What are the key properties of [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

[6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 603.72 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 171743607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).