tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine

C26H40N6O5 — CID 143753459

About tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine

tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 143753459) has the molecular formula C26H40N6O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
• PubChem CID: 143753459
• Molecular Formula: C26H40N6O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.31
• IUPAC Name: tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
• SMILES: CC(C)(C)OC(=O)CO.CNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OC)cc3OC)c12
• InChI: InChI=1S/C20H28N6O2.C6H12O3/c1-21-8-5-9-26(2)12-14-11-22-19-18(14)20(24-13-23-19)25-16-7-6-15(27-3)10-17(16)28-4;1-6(2,3)9-5(8)4-7/h6-7,10-11,13,21H,5,8-9,12H2,1-4H3,(H2,22,23,24,25);7H,4H2,1-3H3
• InChIKey: KOZUQFOITXCKGG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 133.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

The IUPAC name of tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine (CID 143753459) is tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

The canonical SMILES for tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine is CC(C)(C)OC(=O)CO.CNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OC)cc3OC)c12.

What is the InChIKey of tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

The InChIKey is KOZUQFOITXCKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.C6H12O3/c1-21-8-5-9-26(2)12-14-11-22-19-18(14)20(24-13-23-19)25-16-7-6-15(27-3)10-17(16)28-4;1-6(2,3)9-5(8)4-7/h6-7,10-11,13,21H,5,8-9,12H2,1-4H3,(H2,22,23,24,25);7H,4H2,1-3H3.

What are the key properties of tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 516.64 g/mol, XLogP of 3.08, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 143753459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).