2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride

C50H45Cl4N19O — CID 167554680

About 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride

2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 167554680) has the molecular formula C50H45Cl4N19O and a molecular weight of 1069.85 g/mol. Its IUPAC name is 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
• PubChem CID: 167554680
• Molecular Formula: C50H45Cl4N19O
• Molecular Weight: 1069.85 g/mol
• Exact Mass: 1067.28
• IUPAC Name: 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
• SMILES: Cl.Clc1nc(Cl)c2cccn2n1.Clc1nc(Nc2cn(-c3ccccc3)cn2)c2cccn2n1.Nc1cn(-c2ccccc2)cn1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)c2cccn2n1
• InChI: InChI=1S/C20H21N7O.C15H11ClN6.C9H9N3.C6H3Cl2N3.ClH/c28-13-16-8-4-10-26(16)20-23-19(17-9-5-11-27(17)24-20)22-18-12-25(14-21-18)15-6-2-1-3-7-15;16-15-19-14(12-7-4-8-22(12)20-15)18-13-9-21(10-17-13)11-5-2-1-3-6-11;10-9-6-12(7-11-9)8-4-2-1-3-5-8;7-5-4-2-1-3-11(4)10-6(8)9-5;/h1-3,5-7,9,11-12,14,16,28H,4,8,10,13H2,(H,22,23,24);1-10H,(H,18,19,20);1-7H,10H2;1-3H;1H/t16-;;;;/m0..../s1
• InChIKey: WTBGELMDFQYHTI-FXAGWRDUSA-N
• XLogP: 9.84
• TPSA: 217.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.85
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?

The IUPAC name of 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride (CID 167554680) is 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride.

What is the SMILES notation for 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?

The canonical SMILES for 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride is Cl.Clc1nc(Cl)c2cccn2n1.Clc1nc(Nc2cn(-c3ccccc3)cn2)c2cccn2n1.Nc1cn(-c2ccccc2)cn1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)c2cccn2n1.

What is the InChIKey of 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?

The InChIKey is WTBGELMDFQYHTI-FXAGWRDUSA-N. The full InChI is InChI=1S/C20H21N7O.C15H11ClN6.C9H9N3.C6H3Cl2N3.ClH/c28-13-16-8-4-10-26(16)20-23-19(17-9-5-11-27(17)24-20)22-18-12-25(14-21-18)15-6-2-1-3-7-15;16-15-19-14(12-7-4-8-22(12)20-15)18-13-9-21(10-17-13)11-5-2-1-3-6-11;10-9-6-12(7-11-9)8-4-2-1-3-5-8;7-5-4-2-1-3-11(4)10-6(8)9-5;/h1-3,5-7,9,11-12,14,16,28H,4,8,10,13H2,(H,22,23,24);1-10H,(H,18,19,20);1-7H,10H2;1-3H;1H/t16-;;;;/m0..../s1.

What are the key properties of 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride?

2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 1069.85 g/mol, XLogP of 9.84, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-phenylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-phenylimidazol-4-amine;[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 167554680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).