N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C30H42N6O4S — CID 58542188

About N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 58542188) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 58542188
• Molecular Formula: C30H42N6O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.30
• IUPAC Name: N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CCN1CCC[C@@H](NC(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)C1
• InChI: InChI=1S/C30H42N6O4S/c1-3-35-17-5-7-24(21-35)32-29(37)22-10-12-23(13-11-22)33-30-31-16-14-28(34-30)36-18-15-25-26(36)8-4-9-27(25)40-19-6-20-41(2,38)39/h4,8-9,14-16,18,22-24H,3,5-7,10-13,17,19-21H2,1-2H3,(H,32,37)(H,31,33,34)/t22?,23?,24-/m1/s1
• InChIKey: DIYIDAFBUDXKDT-KXTRFFEISA-N
• XLogP: 3.81
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 58542188) is N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CCN1CCC[C@@H](NC(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)C1.

What is the InChIKey of N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is DIYIDAFBUDXKDT-KXTRFFEISA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-3-35-17-5-7-24(21-35)32-29(37)22-10-12-23(13-11-22)33-30-31-16-14-28(34-30)36-18-15-25-26(36)8-4-9-27(25)40-19-6-20-41(2,38)39/h4,8-9,14-16,18,22-24H,3,5-7,10-13,17,19-21H2,1-2H3,(H,32,37)(H,31,33,34)/t22?,23?,24-/m1/s1.

What are the key properties of N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 582.77 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58542188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).