[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate

C32H44N6O6S — CID 44546764

About [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate (PubChem CID 44546764) has the molecular formula C32H44N6O6S and a molecular weight of 640.81 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate.

Molecular Properties

• Compound Name: [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate
• PubChem CID: 44546764
• Molecular Formula: C32H44N6O6S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.30
• IUPAC Name: [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate
• SMILES: CC(C)(N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
• InChI: InChI=1S/C32H44N6O6S/c1-32(2,33)30(40)44-24-13-17-37(18-14-24)29(39)22-8-10-23(11-9-22)35-31-34-16-12-28(36-31)38-19-15-25-26(38)6-4-7-27(25)43-20-5-21-45(3,41)42/h4,6-7,12,15-16,19,22-24H,5,8-11,13-14,17-18,20-21,33H2,1-3H3,(H,34,35,36)
• InChIKey: JIOLFZIEEAJQIH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 158.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate?

The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate (CID 44546764) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate.

What is the SMILES notation for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate?

The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate is CC(C)(N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.

What is the InChIKey of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate?

The InChIKey is JIOLFZIEEAJQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O6S/c1-32(2,33)30(40)44-24-13-17-37(18-14-24)29(39)22-8-10-23(11-9-22)35-31-34-16-12-28(36-31)38-19-15-25-26(38)6-4-7-27(25)43-20-5-21-45(3,41)42/h4,6-7,12,15-16,19,22-24H,5,8-11,13-14,17-18,20-21,33H2,1-3H3,(H,34,35,36).

What are the key properties of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate?

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate has a molecular weight of 640.81 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate is sourced from PubChem (CID 44546764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).