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

C22H30FN5O3 — CID 91825231

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

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825231) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91825231
• Molecular Formula: C22H30FN5O3
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.23
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)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)O)ncc3F)C2)cc1
• InChI: InChI=1S/C22H30FN5O3/c1-14(29)12-27(4)22-24-11-20(23)21(26-22)28-10-9-19(13-28)31-18-7-5-17(6-8-18)15(2)25-16(3)30/h5-8,11,14-15,19,29H,9-10,12-13H2,1-4H3,(H,25,30)/t14?,15-,19+/m0/s1
• InChIKey: KXCKQNGEDFXQDR-DZNRSUDRSA-N
• XLogP: 2.29
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825231) is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)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-[2-hydroxypropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)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)O)ncc3F)C2)cc1.

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

The InChIKey is KXCKQNGEDFXQDR-DZNRSUDRSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-14(29)12-27(4)22-24-11-20(23)21(26-22)28-10-9-19(13-28)31-18-7-5-17(6-8-18)15(2)25-16(3)30/h5-8,11,14-15,19,29H,9-10,12-13H2,1-4H3,(H,25,30)/t14?,15-,19+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 431.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[2-hydroxypropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).