(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

C23H25N7O5 — CID 139621876

About (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (PubChem CID 139621876) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 139621876
• Molecular Formula: C23H25N7O5
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.19
• IUPAC Name: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
• SMILES: C#CCN(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C23H25N7O5/c1-2-10-30(11-9-14-12-26-20-18(14)19(24)28-23(25)29-20)15-5-3-13(4-6-15)21(33)27-16(22(34)35)7-8-17(31)32/h1,3-6,12,16H,7-11H2,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t16-/m0/s1
• InChIKey: IYRLUOCFUYJENP-INIZCTEOSA-N
• XLogP: 0.85
• TPSA: 200.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (CID 139621876) is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is C#CCN(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-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is IYRLUOCFUYJENP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N7O5/c1-2-10-30(11-9-14-12-26-20-18(14)19(24)28-23(25)29-20)15-5-3-13(4-6-15)21(33)27-16(22(34)35)7-8-17(31)32/h1,3-6,12,16H,7-11H2,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t16-/m0/s1.

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

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 479.50 g/mol, XLogP of 0.85, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 139621876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).