2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one

C13H16ClN3O2 — CID 118237041

About 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one

2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one (PubChem CID 118237041) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
• PubChem CID: 118237041
• Molecular Formula: C13H16ClN3O2
• Molecular Weight: 281.74 g/mol
• Exact Mass: 281.09
• IUPAC Name: 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
• SMILES: CC(Cl)C(=O)c1c[nH]c2ncnc(OC(C)(C)C)c12
• InChI: InChI=1S/C13H16ClN3O2/c1-7(14)10(18)8-5-15-11-9(8)12(17-6-16-11)19-13(2,3)4/h5-7H,1-4H3,(H,15,16,17)
• InChIKey: CUXFPXBRQVIVMS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.74
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

The IUPAC name of 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one (CID 118237041) is 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one.

What is the SMILES notation for 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

The canonical SMILES for 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one is CC(Cl)C(=O)c1c[nH]c2ncnc(OC(C)(C)C)c12.

What is the InChIKey of 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

The InChIKey is CUXFPXBRQVIVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-7(14)10(18)8-5-15-11-9(8)12(17-6-16-11)19-13(2,3)4/h5-7H,1-4H3,(H,15,16,17).

What are the key properties of 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one has a molecular weight of 281.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 118237041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).