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

C21H23N7O5S — CID 88613170

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

(2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 88613170) has the molecular formula C21H23N7O5S and a molecular weight of 485.53 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 88613170
• Molecular Formula: C21H23N7O5S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.15
• IUPAC Name: (2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]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)s1
• InChI: InChI=1S/C21H23N7O5S/c1-2-8-28(9-7-11-10-24-18-16(11)17(22)26-21(23)27-18)14-5-4-13(34-14)19(31)25-12(20(32)33)3-6-15(29)30/h1,4-5,10,12H,3,6-9H2,(H,25,31)(H,29,30)(H,32,33)(H5,22,23,24,26,27)/t12-/m0/s1
• InChIKey: SNLSVAORZOZMKR-LBPRGKRZSA-N
• XLogP: 0.91
• TPSA: 200.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid (CID 88613170) is (2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]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)s1.

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

The InChIKey is SNLSVAORZOZMKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23N7O5S/c1-2-8-28(9-7-11-10-24-18-16(11)17(22)26-21(23)27-18)14-5-4-13(34-14)19(31)25-12(20(32)33)3-6-15(29)30/h1,4-5,10,12H,3,6-9H2,(H,25,31)(H,29,30)(H,32,33)(H5,22,23,24,26,27)/t12-/m0/s1.

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

(2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 485.53 g/mol, XLogP of 0.91, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 88613170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).