[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C26H33N5O6S — CID 59743383

About [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 59743383) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
• PubChem CID: 59743383
• Molecular Formula: C26H33N5O6S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.22
• IUPAC Name: [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
• SMILES: CS(=O)(=O)CCCOc1cccc2c(-c3ccnc(NC4CCC(C(=O)N5CC[C@@H](O)C5)CC4)n3)noc12
• InChI: InChI=1S/C26H33N5O6S/c1-38(34,35)15-3-14-36-22-5-2-4-20-23(30-37-24(20)22)21-10-12-27-26(29-21)28-18-8-6-17(7-9-18)25(33)31-13-11-19(32)16-31/h2,4-5,10,12,17-19,32H,3,6-9,11,13-16H2,1H3,(H,27,28,29)/t17?,18?,19-/m1/s1
• InChIKey: BKMSKQOJIAERNX-CTWPCTMYSA-N
• XLogP: 2.66
• TPSA: 147.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
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 [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 59743383) is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CS(=O)(=O)CCCOc1cccc2c(-c3ccnc(NC4CCC(C(=O)N5CC[C@@H](O)C5)CC4)n3)noc12.

What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

The InChIKey is BKMSKQOJIAERNX-CTWPCTMYSA-N. The full InChI is InChI=1S/C26H33N5O6S/c1-38(34,35)15-3-14-36-22-5-2-4-20-23(30-37-24(20)22)21-10-12-27-26(29-21)28-18-8-6-17(7-9-18)25(33)31-13-11-19(32)16-31/h2,4-5,10,12,17-19,32H,3,6-9,11,13-16H2,1H3,(H,27,28,29)/t17?,18?,19-/m1/s1.

What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 543.65 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 59743383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).