3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide

C34H37I4N14O2- — CID 160516502

About 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide

3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide (PubChem CID 160516502) has the molecular formula C34H37I4N14O2- and a molecular weight of 1181.38 g/mol. Its IUPAC name is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide.

Molecular Properties

• Compound Name: 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide
• PubChem CID: 160516502
• Molecular Formula: C34H37I4N14O2-
• Molecular Weight: 1181.38 g/mol
• Exact Mass: 1180.94
• IUPAC Name: 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide
• SMILES: I.I[I-]I.N#CCC(C1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
• InChI: InChI=1S/C17H19N7O.C17H17N7O.I3.HI/c2*18-5-3-14(10-1-2-11(25)7-10)24-8-13(16(19)23-24)15-12-4-6-20-17(12)22-9-21-15;1-3-2;/h4,6,8-11,14,25H,1-3,7H2,(H2,19,23)(H,20,21,22);4,6,8-10,14H,1-3,7H2,(H2,19,23)(H,20,21,22);;1H/q;;-1
• InChIKey: WBWBGGKLGPBTJE-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 255.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.38
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide?

The IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide (CID 160516502) is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide.

What is the SMILES notation for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide?

The canonical SMILES for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide is I.I[I-]I.N#CCC(C1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.

What is the InChIKey of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide?

The InChIKey is WBWBGGKLGPBTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O.C17H17N7O.I3.HI/c2*18-5-3-14(10-1-2-11(25)7-10)24-8-13(16(19)23-24)15-12-4-6-20-17(12)22-9-21-15;1-3-2;/h4,6,8-11,14,25H,1-3,7H2,(H2,19,23)(H,20,21,22);4,6,8-10,14H,1-3,7H2,(H2,19,23)(H,20,21,22);;1H/q;;-1;.

What are the key properties of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide?

3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide has a molecular weight of 1181.38 g/mol, XLogP of 3.64, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile;3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile;triiodide;hydroiodide is sourced from PubChem (CID 160516502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).