1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

C₂₀H₂₀N₈O — CID 151572028

About 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 151572028) has the molecular formula C₂₀H₂₀N₈O and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 151572028
• Molecular Formula: C₂₀H₂₀N₈O
• Molecular Weight: 388.44 g/mol
• Exact Mass: 388.18
• IUPAC Name: 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C)n4)nc3)n2)C1
• InChI: InChI=1S/C20H20N8O/c1-3-19(29)28-11-15(12-28)25-18-10-21-9-16(26-18)14-7-22-20(23-8-14)27-17-6-4-5-13(2)24-17/h3-10,15H,1,11-12H2,2H3,(H,25,26)(H,22,23,24,27)
• InChIKey: QEQNNNIWUVRTRZ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 108.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.44
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 151572028) is 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C)n4)nc3)n2)C1.

What is the InChIKey of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is QEQNNNIWUVRTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c1-3-19(29)28-11-15(12-28)25-18-10-21-9-16(26-18)14-7-22-20(23-8-14)27-17-6-4-5-13(2)24-17/h3-10,15H,1,11-12H2,2H3,(H,25,26)(H,22,23,24,27).

What are the key properties of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 388.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 151572028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151572028 — identifiers, structure, computed properties (public domain)

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