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

C22H24N6O5 — CID 58317740

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

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid (PubChem CID 58317740) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
• PubChem CID: 58317740
• Molecular Formula: C22H24N6O5
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
• SMILES: C=C(CC(=O)O)C[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)O
• InChI: InChI=1S/C22H24N6O5/c1-11(9-16(29)30)8-15(21(32)33)26-20(31)13-5-2-12(3-6-13)4-7-14-10-25-19-17(14)18(23)27-22(24)28-19/h2-3,5-6,10,15H,1,4,7-9H2,(H,26,31)(H,29,30)(H,32,33)(H5,23,24,25,27,28)/t15-/m0/s1
• InChIKey: WWTCIANWFLKBFO-HNNXBMFYSA-N
• XLogP: 1.51
• TPSA: 197.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]benzoyl]amino]-4-methylidenehexanedioic acid?

The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid (CID 58317740) is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid is C=C(CC(=O)O)C[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)O.

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

The InChIKey is WWTCIANWFLKBFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-11(9-16(29)30)8-15(21(32)33)26-20(31)13-5-2-12(3-6-13)4-7-14-10-25-19-17(14)18(23)27-22(24)28-19/h2-3,5-6,10,15H,1,4,7-9H2,(H,26,31)(H,29,30)(H,32,33)(H5,23,24,25,27,28)/t15-/m0/s1.

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

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid has a molecular weight of 452.47 g/mol, XLogP of 1.51, 10 rotatable bonds, 6 hydrogen bond donors, and 7 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]benzoyl]amino]-4-methylidenehexanedioic acid is sourced from PubChem (CID 58317740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).