2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one

C25H34ClN3O4 — CID 160874067

About 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one (PubChem CID 160874067) has the molecular formula C25H34ClN3O4 and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one.

Molecular Properties

• Compound Name: 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
• PubChem CID: 160874067
• Molecular Formula: C25H34ClN3O4
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.22
• IUPAC Name: 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
• SMILES: CCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
• InChI: InChI=1S/C25H34ClN3O4/c1-5-6-7-21(30)17(2)18-8-10-19(11-9-18)33-20-12-13-29(14-20)23-22(26)24(28-16-27-23)32-15-25(3,4)31/h8-11,16-17,20,31H,5-7,12-15H2,1-4H3/t17?,20-/m1/s1
• InChIKey: SMDLVKSYWIBYTI-UUSAFJCLSA-N
• XLogP: 4.80
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one?

The IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one (CID 160874067) is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one.

What is the SMILES notation for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one?

The canonical SMILES for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one is CCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.

What is the InChIKey of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one?

The InChIKey is SMDLVKSYWIBYTI-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H34ClN3O4/c1-5-6-7-21(30)17(2)18-8-10-19(11-9-18)33-20-12-13-29(14-20)23-22(26)24(28-16-27-23)32-15-25(3,4)31/h8-11,16-17,20,31H,5-7,12-15H2,1-4H3/t17?,20-/m1/s1.

What are the key properties of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one?

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one has a molecular weight of 476.02 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one is sourced from PubChem (CID 160874067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).