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

C28H28ClN5O4 — CID 134283316

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

N-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide (PubChem CID 134283316) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is N-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-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-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide
• PubChem CID: 134283316
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-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)cc4Cl)c23)CO1
• InChI: InChI=1S/C28H28ClN5O4/c1-16(33-17(2)35)24-11-8-18(14-37-24)34-28-25-22(13-30-27(25)31-15-32-28)26(36)21-10-9-20(12-23(21)29)38-19-6-4-3-5-7-19/h3-7,9-10,12-13,15-16,18,24H,8,11,14H2,1-2H3,(H,33,35)(H2,30,31,32,34)/t16-,18+,24-/m0/s1
• InChIKey: GVXLMWIRXXPBHL-GXYVPTEVSA-N
• XLogP: 5.12
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	5.12
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-(2-chloro-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-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide (CID 134283316) is N-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-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-(2-chloro-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-(2-chloro-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)cc4Cl)c23)CO1.

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

The InChIKey is GVXLMWIRXXPBHL-GXYVPTEVSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-16(33-17(2)35)24-11-8-18(14-37-24)34-28-25-22(13-30-27(25)31-15-32-28)26(36)21-10-9-20(12-23(21)29)38-19-6-4-3-5-7-19/h3-7,9-10,12-13,15-16,18,24H,8,11,14H2,1-2H3,(H,33,35)(H2,30,31,32,34)/t16-,18+,24-/m0/s1.

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

N-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide has a molecular weight of 534.02 g/mol, XLogP of 5.12, 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-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide is sourced from PubChem (CID 134283316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).