sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane

C28H38Cl3N6NaO5 — CID 159701405

About sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane

sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane (PubChem CID 159701405) has the molecular formula C28H38Cl3N6NaO5 and a molecular weight of 668.00 g/mol. Its IUPAC name is sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane.

Molecular Properties

• Compound Name: sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane
• PubChem CID: 159701405
• Molecular Formula: C28H38Cl3N6NaO5
• Molecular Weight: 668.00 g/mol
• Exact Mass: 666.19
• IUPAC Name: sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane
• SMILES: C1CCOC1.CC(C)(C)C(=O)OCCl.CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21.Clc1ncnc2[nH]ccc12.[H-].[Na+]
• InChI: InChI=1S/C12H14ClN3O2.C6H4ClN3.C6H11ClO2.C4H8O.Na.H/c1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16;7-5-4-1-2-8-6(4)10-3-9-5;1-6(2,3)5(8)9-4-7;1-2-4-5-3-1;;/h4-6H,7H2,1-3H3;1-3H,(H,8,9,10);4H2,1-3H3;1-4H2;;/q;;;;+1;-1
• InChIKey: VCEBWKFRQGKYIF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.00
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane?

The IUPAC name of sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane (CID 159701405) is sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane.

What is the SMILES notation for sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane?

The canonical SMILES for sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane is C1CCOC1.CC(C)(C)C(=O)OCCl.CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21.Clc1ncnc2[nH]ccc12.[H-].[Na+].

What is the InChIKey of sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane?

The InChIKey is VCEBWKFRQGKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2.C6H4ClN3.C6H11ClO2.C4H8O.Na.H/c1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16;7-5-4-1-2-8-6(4)10-3-9-5;1-6(2,3)5(8)9-4-7;1-2-4-5-3-1;;/h4-6H,7H2,1-3H3;1-3H,(H,8,9,10);4H2,1-3H3;1-4H2;;/q;;;;+1;-1.

What are the key properties of sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane?

sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane has a molecular weight of 668.00 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chloromethyl 2,2-dimethylpropanoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;hydride;oxolane is sourced from PubChem (CID 159701405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).