tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol

C24H37ClN4O6 — CID 155579915

About tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol

tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol (PubChem CID 155579915) has the molecular formula C24H37ClN4O6 and a molecular weight of 513.04 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol
• PubChem CID: 155579915
• Molecular Formula: C24H37ClN4O6
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.24
• IUPAC Name: tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol
• SMILES: CC(C)(C)OC(=O)N(c1nc(Cl)nn2c([C@@H]3CCC(CO)O3)ccc12)C1CCCC1.CC(C)(O)O
• InChI: InChI=1S/C21H29ClN4O4.C3H8O2/c1-21(2,3)30-20(28)25(13-6-4-5-7-13)18-16-10-9-15(26(16)24-19(22)23-18)17-11-8-14(12-27)29-17;1-3(2,4)5/h9-10,13-14,17,27H,4-8,11-12H2,1-3H3;4-5H,1-2H3/t14?,17-;/m0./s1
• InChIKey: RPRZZQQREDZKGN-UXRSAYELSA-N
• XLogP: 3.99
• TPSA: 129.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol?

The IUPAC name of tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol (CID 155579915) is tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol.

What is the SMILES notation for tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol?

The canonical SMILES for tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol is CC(C)(C)OC(=O)N(c1nc(Cl)nn2c([C@@H]3CCC(CO)O3)ccc12)C1CCCC1.CC(C)(O)O.

What is the InChIKey of tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol?

The InChIKey is RPRZZQQREDZKGN-UXRSAYELSA-N. The full InChI is InChI=1S/C21H29ClN4O4.C3H8O2/c1-21(2,3)30-20(28)25(13-6-4-5-7-13)18-16-10-9-15(26(16)24-19(22)23-18)17-11-8-14(12-27)29-17;1-3(2,4)5/h9-10,13-14,17,27H,4-8,11-12H2,1-3H3;4-5H,1-2H3/t14?,17-;/m0./s1.

What are the key properties of tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol?

tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol has a molecular weight of 513.04 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-7-[(2S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate;propane-2,2-diol is sourced from PubChem (CID 155579915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).