methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate

C24H32N6O4S — CID 122432273

About methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate

methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate (PubChem CID 122432273) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate
• PubChem CID: 122432273
• Molecular Formula: C24H32N6O4S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate
• SMILES: COC(=O)CCCNC1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
• InChI: InChI=1S/C24H32N6O4S/c1-18-8-10-20(11-9-18)35(32,33)30-15-12-21-23(26-17-27-24(21)30)28(2)29-14-5-6-19(16-29)25-13-4-7-22(31)34-3/h8-12,15,17,19,25H,4-7,13-14,16H2,1-3H3
• InChIKey: DMCLPYJTHHIBDN-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
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 methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate?

The IUPAC name of methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate (CID 122432273) is methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate.

What is the SMILES notation for methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate?

The canonical SMILES for methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate is COC(=O)CCCNC1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.

What is the InChIKey of methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate?

The InChIKey is DMCLPYJTHHIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-18-8-10-20(11-9-18)35(32,33)30-15-12-21-23(26-17-27-24(21)30)28(2)29-14-5-6-19(16-29)25-13-4-7-22(31)34-3/h8-12,15,17,19,25H,4-7,13-14,16H2,1-3H3.

What are the key properties of methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate?

methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate has a molecular weight of 500.63 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate is sourced from PubChem (CID 122432273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).