Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate

C₃₄H₅₃N₅O₃ — CID 151203582

About Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate

Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate (PubChem CID 151203582) has the molecular formula C₃₄H₅₃N₅O₃ and a molecular weight of 579.83 g/mol. Its IUPAC name is methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate
• PubChem CID: 151203582
• Molecular Formula: C₃₄H₅₃N₅O₃
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.41
• IUPAC Name: methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate
• SMILES: COC(=O)C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCCCCCCCCCCCC(C)(C)C)cn1
• InChI: InChI=1S/C34H53N5O3/c1-34(2,3)19-14-10-8-6-5-7-9-11-15-21-42-26-38-20-18-29-32(35-25-36-33(29)38)28-23-37-39(24-28)30(22-31(40)41-4)27-16-12-13-17-27/h18,20,23-25,27,30H,5-17,19,21-22,26H2,1-4H3/t30-/m1/s1
• InChIKey: NIUSYAPIQKTVHL-SSEXGKCCSA-N
• XLogP: 8.51
• TPSA: 84.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?

The IUPAC name of Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate (CID 151203582) is methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate.

What is the SMILES notation for Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?

The canonical SMILES for Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate is COC(=O)C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCCCCCCCCCCCC(C)(C)C)cn1.

What is the InChIKey of Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?

The InChIKey is NIUSYAPIQKTVHL-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H53N5O3/c1-34(2,3)19-14-10-8-6-5-7-9-11-15-21-42-26-38-20-18-29-32(35-25-36-33(29)38)28-23-37-39(24-28)30(22-31(40)41-4)27-16-12-13-17-27/h18,20,23-25,27,30H,5-17,19,21-22,26H2,1-4H3/t30-/m1/s1.

What are the key properties of Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?

Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate has a molecular weight of 579.83 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 151203582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151203582 — identifiers, structure, computed properties (public domain)

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