4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile

C28H37N9O — CID 166897656

About 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile

4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile (PubChem CID 166897656) has the molecular formula C28H37N9O and a molecular weight of 515.67 g/mol. Its IUPAC name is 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
• PubChem CID: 166897656
• Molecular Formula: C28H37N9O
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.31
• IUPAC Name: 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
• SMILES: C=Nc1c(C#N)ccc(N2C[C@H](CN3CCN(c4ccnc(N5CC(N)C5)n4)CC3)O[C@H](C)C2)c1/C=C\C
• InChI: InChI=1S/C28H37N9O/c1-4-5-24-25(7-6-21(14-29)27(24)31-3)36-15-20(2)38-23(19-36)18-34-10-12-35(13-11-34)26-8-9-32-28(33-26)37-16-22(30)17-37/h4-9,20,22-23H,3,10-13,15-19,30H2,1-2H3/b5-4-/t20-,23+/m1/s1
• InChIKey: JZSOSCPUGNNCES-AHFLKQANSA-N
• XLogP: 2.28
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?

The IUPAC name of 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile (CID 166897656) is 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile.

What is the SMILES notation for 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?

The canonical SMILES for 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile is C=Nc1c(C#N)ccc(N2C[C@H](CN3CCN(c4ccnc(N5CC(N)C5)n4)CC3)O[C@H](C)C2)c1/C=C\C.

What is the InChIKey of 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?

The InChIKey is JZSOSCPUGNNCES-AHFLKQANSA-N. The full InChI is InChI=1S/C28H37N9O/c1-4-5-24-25(7-6-21(14-29)27(24)31-3)36-15-20(2)38-23(19-36)18-34-10-12-35(13-11-34)26-8-9-32-28(33-26)37-16-22(30)17-37/h4-9,20,22-23H,3,10-13,15-19,30H2,1-2H3/b5-4-/t20-,23+/m1/s1.

What are the key properties of 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?

4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile has a molecular weight of 515.67 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile is sourced from PubChem (CID 166897656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).