N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide

C27H27N5O4 — CID 134282886

About N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide

N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide (PubChem CID 134282886) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide
• PubChem CID: 134282886
• Molecular Formula: C27H27N5O4
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.21
• IUPAC Name: N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)CO1
• InChI: InChI=1S/C27H27N5O4/c1-17(33)28-13-22-12-9-19(15-35-22)32-27-24-23(14-29-26(24)30-16-31-27)25(34)18-7-10-21(11-8-18)36-20-5-3-2-4-6-20/h2-8,10-11,14,16,19,22H,9,12-13,15H2,1H3,(H,28,33)(H2,29,30,31,32)/t19-,22+/m1/s1
• InChIKey: AOAUFFVVWPGUFW-KNQAVFIVSA-N
• XLogP: 4.08
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?

The IUPAC name of N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide (CID 134282886) is N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?

The canonical SMILES for N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)CO1.

What is the InChIKey of N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?

The InChIKey is AOAUFFVVWPGUFW-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-17(33)28-13-22-12-9-19(15-35-22)32-27-24-23(14-29-26(24)30-16-31-27)25(34)18-7-10-21(11-8-18)36-20-5-3-2-4-6-20/h2-8,10-11,14,16,19,22H,9,12-13,15H2,1H3,(H,28,33)(H2,29,30,31,32)/t19-,22+/m1/s1.

What are the key properties of N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?

N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide has a molecular weight of 485.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide is sourced from PubChem (CID 134282886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).