acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)

C71H69ClN16O3 — CID 158185718

About acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)

acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one) (PubChem CID 158185718) has the molecular formula C71H69ClN16O3 and a molecular weight of 1229.89 g/mol. Its IUPAC name is acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one).

Molecular Properties

• Compound Name: acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)
• PubChem CID: 158185718
• Molecular Formula: C71H69ClN16O3
• Molecular Weight: 1229.89 g/mol
• Exact Mass: 1228.54
• IUPAC Name: acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)
• SMILES: CC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CC(=O)Cl.NC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1
• InChI: InChI=1S/2C24H23N5O.C21H20N6.C2H3ClO/c2*1-17(30)15-24(11-12-24)23-27-22(26-16-19-9-5-6-13-25-19)21-20(10-14-29(21)28-23)18-7-3-2-4-8-18;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;1-2(3)4/h2*2-10,13-14H,11-12,15-16H2,1H3,(H,26,27,28);1-9,12-13H,10-11,14,22H2,(H,24,25,26);1H3
• InChIKey: FZCOLPLCSKUYMG-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 242.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.89
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)?

The IUPAC name of acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one) (CID 158185718) is acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one).

What is the SMILES notation for acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)?

The canonical SMILES for acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one) is CC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CC(=O)Cl.NC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.

What is the InChIKey of acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)?

The InChIKey is FZCOLPLCSKUYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23N5O.C21H20N6.C2H3ClO/c2*1-17(30)15-24(11-12-24)23-27-22(26-16-19-9-5-6-13-25-19)21-20(10-14-29(21)28-23)18-7-3-2-4-8-18;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;1-2(3)4/h2*2-10,13-14H,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 acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one)?

acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one) has a molecular weight of 1229.89 g/mol, XLogP of 12.95, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(1-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]propan-2-one) is sourced from PubChem (CID 158185718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).