(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid

C24H26N6O5 — CID 54117554

About (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid (PubChem CID 54117554) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid
• PubChem CID: 54117554
• Molecular Formula: C24H26N6O5
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.20
• IUPAC Name: (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid
• SMILES: C#CCC(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C24H26N6O5/c1-2-3-13(6-9-16-12-27-21-19(16)20(25)29-24(26)30-21)14-4-7-15(8-5-14)22(33)28-17(23(34)35)10-11-18(31)32/h1,4-5,7-8,12-13,17H,3,6,9-11H2,(H,28,33)(H,31,32)(H,34,35)(H5,25,26,27,29,30)/t13?,17-/m0/s1
• InChIKey: NLKDBHFODDEDPK-RUINGEJQSA-N
• XLogP: 1.91
• TPSA: 197.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid (CID 54117554) is (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid is C#CCC(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid?

The InChIKey is NLKDBHFODDEDPK-RUINGEJQSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-2-3-13(6-9-16-12-27-21-19(16)20(25)29-24(26)30-21)14-4-7-15(8-5-14)22(33)28-17(23(34)35)10-11-18(31)32/h1,4-5,7-8,12-13,17H,3,6,9-11H2,(H,28,33)(H,31,32)(H,34,35)(H5,25,26,27,29,30)/t13?,17-/m0/s1.

What are the key properties of (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 478.51 g/mol, XLogP of 1.91, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 54117554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).