N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C21H26N4O2 — CID 91824921

About N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91824921) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91824921
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(C4CC4)cn3)C2)cc1
• InChI: InChI=1S/C21H26N4O2/c1-14(24-15(2)26)16-5-7-19(8-6-16)27-20-9-10-25(13-20)21-22-11-18(12-23-21)17-3-4-17/h5-8,11-12,14,17,20H,3-4,9-10,13H2,1-2H3,(H,24,26)/t14-,20+/m0/s1
• InChIKey: KMWLDDVKNDYAOB-VBKZILBWSA-N
• XLogP: 3.21
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91824921) is N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(C4CC4)cn3)C2)cc1.

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

The InChIKey is KMWLDDVKNDYAOB-VBKZILBWSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14(24-15(2)26)16-5-7-19(8-6-16)27-20-9-10-25(13-20)21-22-11-18(12-23-21)17-3-4-17/h5-8,11-12,14,17,20H,3-4,9-10,13H2,1-2H3,(H,24,26)/t14-,20+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 366.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91824921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).