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

C34H28ClN5O5 — CID 134283422

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

2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 134283422) has the molecular formula C34H28ClN5O5 and a molecular weight of 622.08 g/mol. Its IUPAC name is 2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 134283422
• Molecular Formula: C34H28ClN5O5
• Molecular Weight: 622.08 g/mol
• Exact Mass: 621.18
• IUPAC Name: 2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione
• SMILES: C[C@@H]([C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C34H28ClN5O5/c1-19(40-33(42)23-9-5-6-10-24(23)34(40)43)28-14-11-20(17-44-28)39-32-29-26(16-36-31(29)37-18-38-32)30(41)25-13-12-22(15-27(25)35)45-21-7-3-2-4-8-21/h2-10,12-13,15-16,18-20,28H,11,14,17H2,1H3,(H2,36,37,38,39)/t19-,20+,28-/m0/s1
• InChIKey: WSJBTYSEONRRPW-BCDQWZCSSA-N
• XLogP: 6.28
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.08
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione (CID 134283422) is 2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione is C[C@@H]([C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1)N1C(=O)c2ccccc2C1=O.

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

The InChIKey is WSJBTYSEONRRPW-BCDQWZCSSA-N. The full InChI is InChI=1S/C34H28ClN5O5/c1-19(40-33(42)23-9-5-6-10-24(23)34(40)43)28-14-11-20(17-44-28)39-32-29-26(16-36-31(29)37-18-38-32)30(41)25-13-12-22(15-27(25)35)45-21-7-3-2-4-8-21/h2-10,12-13,15-16,18-20,28H,11,14,17H2,1H3,(H2,36,37,38,39)/t19-,20+,28-/m0/s1.

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

2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 622.08 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 134283422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).