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

C24H35N5O6 — CID 170057281

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

[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate (PubChem CID 170057281) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
• PubChem CID: 170057281
• Molecular Formula: C24H35N5O6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.26
• IUPAC Name: [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
• SMILES: CCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](COC(=O)CC4(N)CCCCC4)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C24H35N5O6/c1-3-7-18(30)28-22-15-8-9-17(29(15)27-14-26-22)23(2)21(33)20(32)16(35-23)13-34-19(31)12-24(25)10-5-4-6-11-24/h8-9,14,16,20-21,32-33H,3-7,10-13,25H2,1-2H3,(H,26,27,28,30)/t16-,20-,21-,23+/m1/s1
• InChIKey: LRKZXPWSJAIBMU-SUIZVZERSA-N
• XLogP: 1.40
• TPSA: 161.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate (CID 170057281) is [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate.

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

The canonical SMILES for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate is CCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](COC(=O)CC4(N)CCCCC4)[C@@H](O)[C@H]3O)ccc12.

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

The InChIKey is LRKZXPWSJAIBMU-SUIZVZERSA-N. The full InChI is InChI=1S/C24H35N5O6/c1-3-7-18(30)28-22-15-8-9-17(29(15)27-14-26-22)23(2)21(33)20(32)16(35-23)13-34-19(31)12-24(25)10-5-4-6-11-24/h8-9,14,16,20-21,32-33H,3-7,10-13,25H2,1-2H3,(H,26,27,28,30)/t16-,20-,21-,23+/m1/s1.

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

[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate has a molecular weight of 489.57 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate is sourced from PubChem (CID 170057281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).