2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C15H19ClN4O4 — CID 163513549

About 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 163513549) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 163513549
• Molecular Formula: C15H19ClN4O4
• Molecular Weight: 354.79 g/mol
• Exact Mass: 354.11
• IUPAC Name: 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CC(C)(C)OC1OC1NCCn1c(C(=O)O)cc2cnc(Cl)nc21
• InChI: InChI=1S/C15H19ClN4O4/c1-15(2,3)24-13-11(23-13)17-4-5-20-9(12(21)22)6-8-7-18-14(16)19-10(8)20/h6-7,11,13,17H,4-5H2,1-3H3,(H,21,22)
• InChIKey: DETSJIXZXIJHBH-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.79
LogP ≤ 5	1.87
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 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 163513549) is 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)(C)OC1OC1NCCn1c(C(=O)O)cc2cnc(Cl)nc21.

What is the InChIKey of 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is DETSJIXZXIJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c1-15(2,3)24-13-11(23-13)17-4-5-20-9(12(21)22)6-8-7-18-14(16)19-10(8)20/h6-7,11,13,17H,4-5H2,1-3H3,(H,21,22).

What are the key properties of 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 163513549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).