[(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate

C27H33N5O6 — CID 174610173

About [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate

[(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate (PubChem CID 174610173) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 174610173
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
• SMILES: CCCCOc1ccc2c(c1-c1ncnc3c(C(=O)N[C@H]4CNC(OC(=O)C(C)(C)C)C4)c[nH]c13)OCO2
• InChI: InChI=1S/C27H33N5O6/c1-5-6-9-35-17-7-8-18-24(37-14-36-18)20(17)22-23-21(30-13-31-22)16(12-29-23)25(33)32-15-10-19(28-11-15)38-26(34)27(2,3)4/h7-8,12-13,15,19,28-29H,5-6,9-11,14H2,1-4H3,(H,32,33)/t15-,19?/m1/s1
• InChIKey: WOWPPZKKFOQSDX-NYRJJRHWSA-N
• XLogP: 3.54
• TPSA: 136.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate (CID 174610173) is [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate is CCCCOc1ccc2c(c1-c1ncnc3c(C(=O)N[C@H]4CNC(OC(=O)C(C)(C)C)C4)c[nH]c13)OCO2.

What is the InChIKey of [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

The InChIKey is WOWPPZKKFOQSDX-NYRJJRHWSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-5-6-9-35-17-7-8-18-24(37-14-36-18)20(17)22-23-21(30-13-31-22)16(12-29-23)25(33)32-15-10-19(28-11-15)38-26(34)27(2,3)4/h7-8,12-13,15,19,28-29H,5-6,9-11,14H2,1-4H3,(H,32,33)/t15-,19?/m1/s1.

What are the key properties of [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

[(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 523.59 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174610173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).