2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate

C47H46ClN11O4 — CID 157399026

About 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate

2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate (PubChem CID 157399026) has the molecular formula C47H46ClN11O4 and a molecular weight of 864.41 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate
• PubChem CID: 157399026
• Molecular Formula: C47H46ClN11O4
• Molecular Weight: 864.41 g/mol
• Exact Mass: 863.34
• IUPAC Name: 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate
• SMILES: COC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.COC(=O)Cl.NC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1
• InChI: InChI=1S/C24H23N5O2.C21H20N6.C2H3ClO2/c1-31-20(30)15-24(11-12-24)23-27-22(26-16-18-9-5-6-13-25-18)21-19(10-14-29(21)28-23)17-7-3-2-4-8-17;22-21(10-11-21)20-25-19(24-14-16-8-4-5-12-23-16)18-17(9-13-27(18)26-20)15-6-2-1-3-7-15;1-5-2(3)4/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,27,28);1-9,12-13H,10-11,14,22H2,(H,24,25,26);1H3
• InChIKey: BMXPNONGPDNEAJ-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 188.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.41
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate?

The IUPAC name of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate (CID 157399026) is 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate.

What is the SMILES notation for 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate?

The canonical SMILES for 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate is COC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.COC(=O)Cl.NC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.

What is the InChIKey of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate?

The InChIKey is BMXPNONGPDNEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2.C21H20N6.C2H3ClO2/c1-31-20(30)15-24(11-12-24)23-27-22(26-16-18-9-5-6-13-25-18)21-19(10-14-29(21)28-23)17-7-3-2-4-8-17;22-21(10-11-21)20-25-19(24-14-16-8-4-5-12-23-16)18-17(9-13-27(18)26-20)15-6-2-1-3-7-15;1-5-2(3)4/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,27,28);1-9,12-13H,10-11,14,22H2,(H,24,25,26);1H3.

What are the key properties of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate?

2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate has a molecular weight of 864.41 g/mol, XLogP of 8.34, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl carbonochloridate;methyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate is sourced from PubChem (CID 157399026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).