2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride

C90H78Cl5N23O4S3 — CID 161218678

About 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride

2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride (PubChem CID 161218678) has the molecular formula C90H78Cl5N23O4S3 and a molecular weight of 1819.24 g/mol. Its IUPAC name is 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride
• PubChem CID: 161218678
• Molecular Formula: C90H78Cl5N23O4S3
• Molecular Weight: 1819.24 g/mol
• Exact Mass: 1815.42
• IUPAC Name: 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride
• SMILES: C.Cl.Nc1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c2cccn2n1.O=C(c1ccccc1)c1ccccc1.O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2nc(Cl)nn3cccc23)n1-c1ccccc1.O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2nc(N=C(c3ccccc3)c3ccccc3)nn3cccc23)n1-c1ccccc1.S.S.S
• InChI: InChI=1S/C34H25ClN8O.C21H15Cl2N7O.C21H17ClN8O.C13H10O.CH4.ClH.3H2S/c35-26-18-22-42-30(26)33(44)43(25-15-8-3-9-16-25)32(38-42)27-19-21-40(27)31-28-17-10-20-41(28)39-34(37-31)36-29(23-11-4-1-5-12-23)24-13-6-2-7-14-24;2*22-14-8-12-29-17(14)20(31)30(13-5-2-1-3-6-13)19(25-29)15-9-11-27(15)18-16-7-4-10-28(16)26-21(23)24-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;;;/h1-18,20,22,27H,19,21H2;1-8,10,12,15H,9,11H2;1-8,10,12,15H,9,11H2,(H2,23,26);1-10H;1H4;1H;3*1H2/t27-;2*15-;;;;;;/m000....../s1
• InChIKey: WVGUTUHOXKJGHT-LZLKCHAQSA-N
• XLogP: 17.12
• TPSA: 273.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.24
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride?

The IUPAC name of 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride (CID 161218678) is 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride.

What is the SMILES notation for 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride?

The canonical SMILES for 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride is C.Cl.Nc1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c2cccn2n1.O=C(c1ccccc1)c1ccccc1.O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2nc(Cl)nn3cccc23)n1-c1ccccc1.O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2nc(N=C(c3ccccc3)c3ccccc3)nn3cccc23)n1-c1ccccc1.S.S.S.

What is the InChIKey of 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride?

The InChIKey is WVGUTUHOXKJGHT-LZLKCHAQSA-N. The full InChI is InChI=1S/C34H25ClN8O.C21H15Cl2N7O.C21H17ClN8O.C13H10O.CH4.ClH.3H2S/c35-26-18-22-42-30(26)33(44)43(25-15-8-3-9-16-25)32(38-42)27-19-21-40(27)31-28-17-10-20-41(28)39-34(37-31)36-29(23-11-4-1-5-12-23)24-13-6-2-7-14-24;2*22-14-8-12-29-17(14)20(31)30(13-5-2-1-3-6-13)19(25-29)15-9-11-27(15)18-16-7-4-10-28(16)26-21(23)24-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;;;/h1-18,20,22,27H,19,21H2;1-8,10,12,15H,9,11H2;1-8,10,12,15H,9,11H2,(H2,23,26);1-10H;1H4;1H;3*1H2/t27-;2*15-;;;;;;/m000....../s1.

What are the key properties of 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride?

2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride has a molecular weight of 1819.24 g/mol, XLogP of 17.12, 14 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-aminopyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[(2S)-1-[2-(benzhydrylideneamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;5-chloro-2-[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;diphenylmethanone;methane;sulfane;hydrochloride is sourced from PubChem (CID 161218678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).