butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H32ClFN6O5S — CID 146451247

About butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146451247) has the molecular formula C31H32ClFN6O5S and a molecular weight of 655.15 g/mol. Its IUPAC name is butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 146451247
• Molecular Formula: C31H32ClFN6O5S
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.18
• IUPAC Name: butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3cccc(NS(=O)(=O)c4ccccc4Cl)c3F)n2)C1
• InChI: InChI=1S/C31H32ClFN6O5S/c1-2-3-19-43-31(40)39-18-8-9-21(20-39)36-30-35-17-15-24(37-30)22-10-7-16-34-29(22)44-26-13-6-12-25(28(26)33)38-45(41,42)27-14-5-4-11-23(27)32/h4-7,10-17,21,38H,2-3,8-9,18-20H2,1H3,(H,35,36,37)/t21-/m0/s1
• InChIKey: DZYXQFHPFJZNAX-NRFANRHFSA-N
• XLogP: 6.74
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 146451247) is butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCCCOC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3cccc(NS(=O)(=O)c4ccccc4Cl)c3F)n2)C1.

What is the InChIKey of butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is DZYXQFHPFJZNAX-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32ClFN6O5S/c1-2-3-19-43-31(40)39-18-8-9-21(20-39)36-30-35-17-15-24(37-30)22-10-7-16-34-29(22)44-26-13-6-12-25(28(26)33)38-45(41,42)27-14-5-4-11-23(27)32/h4-7,10-17,21,38H,2-3,8-9,18-20H2,1H3,(H,35,36,37)/t21-/m0/s1.

What are the key properties of butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 655.15 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfonylamino]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146451247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).