3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C22H22ClN5O2 — CID 170961098

About 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961098) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 170961098
• Molecular Formula: C22H22ClN5O2
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.15
• IUPAC Name: 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CNc1c(C)cc(Cl)cc1-c1ncnn2cc(CN3C(=O)C4C(C3=O)C4(C)C)cc12
• InChI: InChI=1S/C22H22ClN5O2/c1-11-5-13(23)7-14(18(11)24-4)19-15-6-12(9-28(15)26-10-25-19)8-27-20(29)16-17(21(27)30)22(16,2)3/h5-7,9-10,16-17,24H,8H2,1-4H3
• InChIKey: OQMXQEZCMPDLHR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961098) is 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CNc1c(C)cc(Cl)cc1-c1ncnn2cc(CN3C(=O)C4C(C3=O)C4(C)C)cc12.

What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is OQMXQEZCMPDLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-11-5-13(23)7-14(18(11)24-4)19-15-6-12(9-28(15)26-10-25-19)8-27-20(29)16-17(21(27)30)22(16,2)3/h5-7,9-10,16-17,24H,8H2,1-4H3.

What are the key properties of 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 423.90 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).