(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C26H33N5O5S — CID 59743370

About (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 59743370) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

• Compound Name: (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
• PubChem CID: 59743370
• Molecular Formula: C26H33N5O5S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.22
• IUPAC Name: (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
• SMILES: CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CC(O)C3)CC2)n1
• InChI: InChI=1S/C26H33N5O5S/c1-37(34,35)15-3-14-36-23-5-2-4-22-21(23)11-13-31(22)24-10-12-27-26(29-24)28-19-8-6-18(7-9-19)25(33)30-16-20(32)17-30/h2,4-5,10-13,18-20,32H,3,6-9,14-17H2,1H3,(H,27,28,29)
• InChIKey: IYCZISRKEHIFRM-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	2.41
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 (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

The IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 59743370) is (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

The canonical SMILES for (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CC(O)C3)CC2)n1.

What is the InChIKey of (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

The InChIKey is IYCZISRKEHIFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-37(34,35)15-3-14-36-23-5-2-4-22-21(23)11-13-31(22)24-10-12-27-26(29-24)28-19-8-6-18(7-9-19)25(33)30-16-20(32)17-30/h2,4-5,10-13,18-20,32H,3,6-9,14-17H2,1H3,(H,27,28,29).

What are the key properties of (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 527.65 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 59743370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).