N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide

C28H29N5O4 — CID 134283570

About N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide

N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide (PubChem CID 134283570) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide
• PubChem CID: 134283570
• Molecular Formula: C28H29N5O4
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.22
• IUPAC Name: N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)CO1
• InChI: InChI=1S/C28H29N5O4/c1-17(32-18(2)34)24-13-10-20(15-36-24)33-28-25-23(14-29-27(25)30-16-31-28)26(35)19-8-11-22(12-9-19)37-21-6-4-3-5-7-21/h3-9,11-12,14,16-17,20,24H,10,13,15H2,1-2H3,(H,32,34)(H2,29,30,31,33)/t17-,20+,24-/m0/s1
• InChIKey: JGNSJSGLARHATQ-IQOKHDRSSA-N
• XLogP: 4.47
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide (CID 134283570) is N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide?

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

What is the InChIKey of N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide?

The InChIKey is JGNSJSGLARHATQ-IQOKHDRSSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-17(32-18(2)34)24-13-10-20(15-36-24)33-28-25-23(14-29-27(25)30-16-31-28)26(35)19-8-11-22(12-9-19)37-21-6-4-3-5-7-21/h3-9,11-12,14,16-17,20,24H,10,13,15H2,1-2H3,(H,32,34)(H2,29,30,31,33)/t17-,20+,24-/m0/s1.

What are the key properties of N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide?

N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide has a molecular weight of 499.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(2S,5R)-5-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide is sourced from PubChem (CID 134283570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).