(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one

C24H27FN6O2 — CID 177305268

About (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one

(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 177305268) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 177305268
• Molecular Formula: C24H27FN6O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
• SMILES: COc1cc([C@@H](C)C(=O)N2C[C@@H](C)[C@H](Nc3ccc(-c4ncccn4)c(C)n3)C2)c(F)cn1
• InChI: InChI=1S/C24H27FN6O2/c1-14-12-31(24(32)15(2)18-10-22(33-4)28-11-19(18)25)13-20(14)30-21-7-6-17(16(3)29-21)23-26-8-5-9-27-23/h5-11,14-15,20H,12-13H2,1-4H3,(H,29,30)/t14-,15-,20-/m1/s1
• InChIKey: HXNASSNBPFANOC-STXHMFSFSA-N
• XLogP: 3.45
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one (CID 177305268) is (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one is COc1cc([C@@H](C)C(=O)N2C[C@@H](C)[C@H](Nc3ccc(-c4ncccn4)c(C)n3)C2)c(F)cn1.

What is the InChIKey of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?

The InChIKey is HXNASSNBPFANOC-STXHMFSFSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-14-12-31(24(32)15(2)18-10-22(33-4)28-11-19(18)25)13-20(14)30-21-7-6-17(16(3)29-21)23-26-8-5-9-27-23/h5-11,14-15,20H,12-13H2,1-4H3,(H,29,30)/t14-,15-,20-/m1/s1.

What are the key properties of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?

(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 450.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 177305268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).