[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane

C43H64N12O10 — CID 170613942

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane (PubChem CID 170613942) has the molecular formula C43H64N12O10 and a molecular weight of 909.06 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane
• PubChem CID: 170613942
• Molecular Formula: C43H64N12O10
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.49
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane
• SMILES: CC(C)C(=O)O.CC(C)C(=O)O.CCC.CNc1ncnn2c(C3(C#N)CCC(COC(=O)C(N)C(C)C)O3)ccc12.N#CC1(c2ccc3c(N)ncnn23)CCC(COC(=O)CN)O1
• InChI: InChI=1S/C18H24N6O3.C14H16N6O3.2C4H8O2.C3H8/c1-11(2)15(20)17(25)26-8-12-6-7-18(9-19,27-12)14-5-4-13-16(21-3)22-10-23-24(13)14;15-5-12(21)22-6-9-3-4-14(7-16,23-9)11-2-1-10-13(17)18-8-19-20(10)11;2*1-3(2)4(5)6;1-3-2/h4-5,10-12,15H,6-8,20H2,1-3H3,(H,21,22,23);1-2,8-9H,3-6,15H2,(H2,17,18,19);2*3H,1-2H3,(H,5,6);3H2,1-2H3
• InChIKey: XGKNZQLYIXQVIY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 343.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane (CID 170613942) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane is CC(C)C(=O)O.CC(C)C(=O)O.CCC.CNc1ncnn2c(C3(C#N)CCC(COC(=O)C(N)C(C)C)O3)ccc12.N#CC1(c2ccc3c(N)ncnn23)CCC(COC(=O)CN)O1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane?

The InChIKey is XGKNZQLYIXQVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3.C14H16N6O3.2C4H8O2.C3H8/c1-11(2)15(20)17(25)26-8-12-6-7-18(9-19,27-12)14-5-4-13-16(21-3)22-10-23-24(13)14;15-5-12(21)22-6-9-3-4-14(7-16,23-9)11-2-1-10-13(17)18-8-19-20(10)11;2*1-3(2)4(5)6;1-3-2/h4-5,10-12,15H,6-8,20H2,1-3H3,(H,21,22,23);1-2,8-9H,3-6,15H2,(H2,17,18,19);2*3H,1-2H3,(H,5,6);3H2,1-2H3.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane has a molecular weight of 909.06 g/mol, XLogP of 3.78, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane is sourced from PubChem (CID 170613942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).