tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C32H35ClN6O5S — CID 175112293

About tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175112293) has the molecular formula C32H35ClN6O5S and a molecular weight of 651.19 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175112293
• Molecular Formula: C32H35ClN6O5S
• Molecular Weight: 651.19 g/mol
• Exact Mass: 650.21
• IUPAC Name: tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C32H35ClN6O5S/c1-21-13-14-22(38-45(41,42)28-12-6-5-11-25(28)33)19-27(21)43-29-24(10-7-16-34-29)26-15-17-35-30(37-26)36-23-9-8-18-39(20-23)31(40)44-32(2,3)4/h5-7,10-17,19,23,38H,8-9,18,20H2,1-4H3,(H,35,36,37)
• InChIKey: BRYXACXHCYHLLF-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.19
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175112293) is tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is BRYXACXHCYHLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O5S/c1-21-13-14-22(38-45(41,42)28-12-6-5-11-25(28)33)19-27(21)43-29-24(10-7-16-34-29)26-15-17-35-30(37-26)36-23-9-8-18-39(20-23)31(40)44-32(2,3)4/h5-7,10-17,19,23,38H,8-9,18,20H2,1-4H3,(H,35,36,37).

What are the key properties of tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 651.19 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175112293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).