[(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate

C24H36N4O6 — CID 169174562

About [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate

[(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate (PubChem CID 169174562) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate
• PubChem CID: 169174562
• Molecular Formula: C24H36N4O6
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.26
• IUPAC Name: [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate
• SMILES: CCC(CC)C(=O)Nc1ncnn2c([C@@H]3O[C@](C)(COC(=O)C(CC)CC)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C24H36N4O6/c1-6-14(7-2)22(31)27-21-17-11-10-16(28(17)26-13-25-21)19-18(29)20(30)24(5,34-19)12-33-23(32)15(8-3)9-4/h10-11,13-15,18-20,29-30H,6-9,12H2,1-5H3,(H,25,26,27,31)/t18-,19-,20-,24+/m0/s1
• InChIKey: HHHPIABWFFVSOG-AZXNSQLWSA-N
• XLogP: 2.64
• TPSA: 135.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate?

The IUPAC name of [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate (CID 169174562) is [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate?

The canonical SMILES for [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate is CCC(CC)C(=O)Nc1ncnn2c([C@@H]3O[C@](C)(COC(=O)C(CC)CC)[C@@H](O)[C@H]3O)ccc12.

What is the InChIKey of [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate?

The InChIKey is HHHPIABWFFVSOG-AZXNSQLWSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-6-14(7-2)22(31)27-21-17-11-10-16(28(17)26-13-25-21)19-18(29)20(30)24(5,34-19)12-33-23(32)15(8-3)9-4/h10-11,13-15,18-20,29-30H,6-9,12H2,1-5H3,(H,25,26,27,31)/t18-,19-,20-,24+/m0/s1.

What are the key properties of [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate?

[(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate has a molecular weight of 476.57 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate is sourced from PubChem (CID 169174562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).