(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate

C21H22F2IN5O2S — CID 145200383

About (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 145200383) has the molecular formula C21H22F2IN5O2S and a molecular weight of 573.41 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
• PubChem CID: 145200383
• Molecular Formula: C21H22F2IN5O2S
• Molecular Weight: 573.41 g/mol
• Exact Mass: 573.05
• IUPAC Name: (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(COC(=O)N2CCC(CNc3ncnc4c3ccn4SI)C(F)(F)C2)cc1
• InChI: InChI=1S/C21H22F2IN5O2S/c1-14-2-4-15(5-3-14)11-31-20(30)28-8-6-16(21(22,23)12-28)10-25-18-17-7-9-29(32-24)19(17)27-13-26-18/h2-5,7,9,13,16H,6,8,10-12H2,1H3,(H,25,26,27)
• InChIKey: WCXHHRRDIAYXAH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.41
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?

The IUPAC name of (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (CID 145200383) is (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CCC(CNc3ncnc4c3ccn4SI)C(F)(F)C2)cc1.

What is the InChIKey of (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?

The InChIKey is WCXHHRRDIAYXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2IN5O2S/c1-14-2-4-15(5-3-14)11-31-20(30)28-8-6-16(21(22,23)12-28)10-25-18-17-7-9-29(32-24)19(17)27-13-26-18/h2-5,7,9,13,16H,6,8,10-12H2,1H3,(H,25,26,27).

What are the key properties of (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?

(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 573.41 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 145200383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).