butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C28H39ClN8O4S — CID 151057420

About butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 151057420) has the molecular formula C28H39ClN8O4S and a molecular weight of 619.19 g/mol. Its IUPAC name is butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 151057420
• Molecular Formula: C28H39ClN8O4S
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.25
• IUPAC Name: butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC(n2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)n3)n2)CC1
• InChI: InChI=1S/C28H39ClN8O4S/c1-6-7-16-41-27(38)36-13-10-21(11-14-36)37-15-12-24(34-37)32-26-30-18-19(2)25(33-26)31-20-8-9-22(29)23(17-20)35-42(39,40)28(3,4)5/h8-9,12,15,17-18,21,35H,6-7,10-11,13-14,16H2,1-5H3,(H2,30,31,32,33,34)
• InChIKey: MFKZHZCWPWNJJF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 151057420) is butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(n2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)n3)n2)CC1.

What is the InChIKey of butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is MFKZHZCWPWNJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN8O4S/c1-6-7-16-41-27(38)36-13-10-21(11-14-36)37-15-12-24(34-37)32-26-30-18-19(2)25(33-26)31-20-8-9-22(29)23(17-20)35-42(39,40)28(3,4)5/h8-9,12,15,17-18,21,35H,6-7,10-11,13-14,16H2,1-5H3,(H2,30,31,32,33,34).

What are the key properties of butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 619.19 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 151057420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).