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

C24H33N5O3 — CID 91825039

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

N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825039) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91825039
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)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)CC4CCOC4)n3)C2)cc1
• InChI: InChI=1S/C24H33N5O3/c1-17(26-18(2)30)20-4-6-21(7-5-20)32-22-9-12-29(15-22)23-8-11-25-24(27-23)28(3)14-19-10-13-31-16-19/h4-8,11,17,19,22H,9-10,12-16H2,1-3H3,(H,26,30)/t17-,19?,22+/m0/s1
• InChIKey: JXWOKDWHNSUPIS-JJKBQAIRSA-N
• XLogP: 2.80
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825039) is N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)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)CC4CCOC4)n3)C2)cc1.

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

The InChIKey is JXWOKDWHNSUPIS-JJKBQAIRSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-17(26-18(2)30)20-4-6-21(7-5-20)32-22-9-12-29(15-22)23-8-11-25-24(27-23)28(3)14-19-10-13-31-16-19/h4-8,11,17,19,22H,9-10,12-16H2,1-3H3,(H,26,30)/t17-,19?,22+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[2-[methyl(oxolan-3-ylmethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).