tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine

C34H44N6O6S — CID 160916178

About tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160916178) has the molecular formula C34H44N6O6S and a molecular weight of 664.83 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 160916178
• Molecular Formula: C34H44N6O6S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.30
• IUPAC Name: tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCCC(OS(C)(=O)=O)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCNC1
• InChI: InChI=1S/C23H23N5O.C11H21NO5S/c24-22-21-20(14-28(23(21)27-15-26-22)17-5-4-12-25-13-17)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15/h1-3,6-11,14-15,17,25H,4-5,12-13H2,(H2,24,26,27);9H,5-8H2,1-4H3
• InChIKey: SRKVNEBIPXOXSO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 160916178) is tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCCC(OS(C)(=O)=O)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCNC1.

What is the InChIKey of tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is SRKVNEBIPXOXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O.C11H21NO5S/c24-22-21-20(14-28(23(21)27-15-26-22)17-5-4-12-25-13-17)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15/h1-3,6-11,14-15,17,25H,4-5,12-13H2,(H2,24,26,27);9H,5-8H2,1-4H3.

What are the key properties of tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 664.83 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160916178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).