[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone

C27H30N6O4S — CID 59743456

About [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone

[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone (PubChem CID 59743456) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone
• PubChem CID: 59743456
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone
• SMILES: CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(C(=O)c3ccccn3)CC2)n1
• InChI: InChI=1S/C27H30N6O4S/c1-38(35,36)17-5-16-37-24-8-4-7-23-21(24)18-30-33(23)25-13-15-29-27(32-25)31-20-11-9-19(10-12-20)26(34)22-6-2-3-14-28-22/h2-4,6-8,13-15,18-20H,5,9-12,16-17H2,1H3,(H,29,31,32)
• InChIKey: HNXYZMKDYCOHCU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.88
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 [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone?

The IUPAC name of [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone (CID 59743456) is [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone.

What is the SMILES notation for [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone?

The canonical SMILES for [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone is CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(C(=O)c3ccccn3)CC2)n1.

What is the InChIKey of [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone?

The InChIKey is HNXYZMKDYCOHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-38(35,36)17-5-16-37-24-8-4-7-23-21(24)18-30-33(23)25-13-15-29-27(32-25)31-20-11-9-19(10-12-20)26(34)22-6-2-3-14-28-22/h2-4,6-8,13-15,18-20H,5,9-12,16-17H2,1H3,(H,29,31,32).

What are the key properties of [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone?

[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone has a molecular weight of 534.64 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 59743456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).