2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde

C31H38N8O3S — CID 87187811

About 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde

2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87187811) has the molecular formula C31H38N8O3S and a molecular weight of 602.77 g/mol. Its IUPAC name is 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
• PubChem CID: 87187811
• Molecular Formula: C31H38N8O3S
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.28
• IUPAC Name: 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N4CCC(CN)CC4)nc(Nc4ccc(N5CCN(CC=O)CC5)cc4)nc32)cc1
• InChI: InChI=1S/C31H38N8O3S/c1-23-2-8-27(9-3-23)43(41,42)39-15-12-28-29(38-13-10-24(22-32)11-14-38)34-31(35-30(28)39)33-25-4-6-26(7-5-25)37-18-16-36(17-19-37)20-21-40/h2-9,12,15,21,24H,10-11,13-14,16-20,22,32H2,1H3,(H,33,34,35)
• InChIKey: NPAQIIUNBMXOAJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 129.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde (CID 87187811) is 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde.

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

The canonical SMILES for 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c(N4CCC(CN)CC4)nc(Nc4ccc(N5CCN(CC=O)CC5)cc4)nc32)cc1.

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

The InChIKey is NPAQIIUNBMXOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3S/c1-23-2-8-27(9-3-23)43(41,42)39-15-12-28-29(38-13-10-24(22-32)11-14-38)34-31(35-30(28)39)33-25-4-6-26(7-5-25)37-18-16-36(17-19-37)20-21-40/h2-9,12,15,21,24H,10-11,13-14,16-20,22,32H2,1H3,(H,33,34,35).

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

2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 602.77 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87187811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).