N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H32FN5O2 — CID 91825157

About N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825157) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91825157
• Molecular Formula: C23H32FN5O2
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.25
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(C)C)ncc3F)C2)cc1
• InChI: InChI=1S/C23H32FN5O2/c1-15(2)13-28(5)23-25-12-21(24)22(27-23)29-11-10-20(14-29)31-19-8-6-18(7-9-19)16(3)26-17(4)30/h6-9,12,15-16,20H,10-11,13-14H2,1-5H3,(H,26,30)/t16-,20+/m0/s1
• InChIKey: MOIADQAZSXXHSC-OXJNMPFZSA-N
• XLogP: 3.56
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825157) is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(C)C)ncc3F)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is MOIADQAZSXXHSC-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-15(2)13-28(5)23-25-12-21(24)22(27-23)29-11-10-20(14-29)31-19-8-6-18(7-9-19)16(3)26-17(4)30/h6-9,12,15-16,20H,10-11,13-14H2,1-5H3,(H,26,30)/t16-,20+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 429.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).