(1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C25H25IN10O — CID 163872422

About (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 163872422) has the molecular formula C25H25IN10O and a molecular weight of 608.45 g/mol. Its IUPAC name is (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 163872422
• Molecular Formula: C25H25IN10O
• Molecular Weight: 608.45 g/mol
• Exact Mass: 608.13
• IUPAC Name: (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6ccc(I)cn6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C25H25IN10O/c1-25(37,22-4-3-20(26)13-27-22)19-11-28-24(29-12-19)35-7-5-34(6-8-35)23-21-9-17(15-36(21)32-16-30-23)18-10-31-33(2)14-18/h3-4,9-16,37H,5-8H2,1-2H3/t25-/m0/s1
• InChIKey: PLZJNFPWYDLPFJ-VWLOTQADSA-N
• XLogP: 2.50
• TPSA: 113.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.45
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The IUPAC name of (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 163872422) is (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

What is the SMILES notation for (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The canonical SMILES for (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6ccc(I)cn6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The InChIKey is PLZJNFPWYDLPFJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25IN10O/c1-25(37,22-4-3-20(26)13-27-22)19-11-28-24(29-12-19)35-7-5-34(6-8-35)23-21-9-17(15-36(21)32-16-30-23)18-10-31-33(2)14-18/h3-4,9-16,37H,5-8H2,1-2H3/t25-/m0/s1.

What are the key properties of (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

(1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 608.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(5-iodo-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 163872422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).