1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one

C19H21N5O2S — CID 172571957

About 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 172571957) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
• PubChem CID: 172571957
• Molecular Formula: C19H21N5O2S
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.14
• IUPAC Name: 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C)C1
• InChI: InChI=1S/C19H21N5O2S/c1-5-16(25)24-10-19(3,11-24)26-17-13-6-7-23(4)14(13)8-15(21-17)22-18-20-9-12(2)27-18/h5-9H,1,10-11H2,2-4H3,(H,20,21,22)
• InChIKey: MVICYXJBPKCJOE-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 172571957) is 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C)C1.

What is the InChIKey of 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The InChIKey is MVICYXJBPKCJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-5-16(25)24-10-19(3,11-24)26-17-13-6-7-23(4)14(13)8-15(21-17)22-18-20-9-12(2)27-18/h5-9H,1,10-11H2,2-4H3,(H,20,21,22).

What are the key properties of 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 383.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).