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

C26H31N5O2 — CID 91825021

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

N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825021) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91825021
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)Cc4ccccc4)n3)C2)cc1
• InChI: InChI=1S/C26H31N5O2/c1-19(28-20(2)32)22-9-11-23(12-10-22)33-24-14-16-31(18-24)25-13-15-27-26(29-25)30(3)17-21-7-5-4-6-8-21/h4-13,15,19,24H,14,16-18H2,1-3H3,(H,28,32)/t19-,24+/m0/s1
• InChIKey: YKMIVTUPZHEPKR-YADARESESA-N
• XLogP: 3.97
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.97
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-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825021) is N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)Cc4ccccc4)n3)C2)cc1.

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

The InChIKey is YKMIVTUPZHEPKR-YADARESESA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19(28-20(2)32)22-9-11-23(12-10-22)33-24-14-16-31(18-24)25-13-15-27-26(29-25)30(3)17-21-7-5-4-6-8-21/h4-13,15,19,24H,14,16-18H2,1-3H3,(H,28,32)/t19-,24+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 3.97, 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-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).