[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone

C29H28ClN5O4 — CID 134283094

About [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone

[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone (PubChem CID 134283094) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone.

Molecular Properties

• Compound Name: [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone
• PubChem CID: 134283094
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone
• SMILES: CC1OC1C(=O)N1CCCCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C1
• InChI: InChI=1S/C29H28ClN5O4/c1-17-26(38-17)29(37)35-12-6-5-7-18(15-35)34-28-24-22(14-31-27(24)32-16-33-28)25(36)21-11-10-20(13-23(21)30)39-19-8-3-2-4-9-19/h2-4,8-11,13-14,16-18,26H,5-7,12,15H2,1H3,(H2,31,32,33,34)
• InChIKey: ZHCBIVXCTMLRDN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone?

The IUPAC name of [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone (CID 134283094) is [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone.

What is the SMILES notation for [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone?

The canonical SMILES for [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone is CC1OC1C(=O)N1CCCCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C1.

What is the InChIKey of [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone?

The InChIKey is ZHCBIVXCTMLRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-17-26(38-17)29(37)35-12-6-5-7-18(15-35)34-28-24-22(14-31-27(24)32-16-33-28)25(36)21-11-10-20(13-23(21)30)39-19-8-3-2-4-9-19/h2-4,8-11,13-14,16-18,26H,5-7,12,15H2,1H3,(H2,31,32,33,34).

What are the key properties of [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone?

[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone has a molecular weight of 546.03 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone is sourced from PubChem (CID 134283094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).