2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile

C29H31N5O4 — CID 157218584

About 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 157218584) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 157218584
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile
• SMILES: COC1CN(Cc2ccc(Cc3nccc(-c4ccc(O[C@@H]5CCN(C(=O)CO)C5)c(C#N)c4)n3)cc2)C1
• InChI: InChI=1S/C29H31N5O4/c1-37-25-16-33(17-25)15-21-4-2-20(3-5-21)12-28-31-10-8-26(32-28)22-6-7-27(23(13-22)14-30)38-24-9-11-34(18-24)29(36)19-35/h2-8,10,13,24-25,35H,9,11-12,15-19H2,1H3/t24-/m1/s1
• InChIKey: ASSDPEMDVCVDRK-XMMPIXPASA-N
• XLogP: 2.41
• TPSA: 111.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile (CID 157218584) is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile is COC1CN(Cc2ccc(Cc3nccc(-c4ccc(O[C@@H]5CCN(C(=O)CO)C5)c(C#N)c4)n3)cc2)C1.

What is the InChIKey of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile?

The InChIKey is ASSDPEMDVCVDRK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31N5O4/c1-37-25-16-33(17-25)15-21-4-2-20(3-5-21)12-28-31-10-8-26(32-28)22-6-7-27(23(13-22)14-30)38-24-9-11-34(18-24)29(36)19-35/h2-8,10,13,24-25,35H,9,11-12,15-19H2,1H3/t24-/m1/s1.

What are the key properties of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile?

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 513.60 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 157218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).