2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile

C31H35N5O4 — CID 159872137

About 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 159872137) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 159872137
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Cc4ccc(CN5CCOCC5)cc4)n3)cc2C#N)CC1
• InChI: InChI=1S/C31H35N5O4/c1-22(37)31(38)36-12-9-27(10-13-36)40-29-7-6-25(19-26(29)20-32)28-8-11-33-30(34-28)18-23-2-4-24(5-3-23)21-35-14-16-39-17-15-35/h2-8,11,19,22,27,37H,9-10,12-18,21H2,1H3/t22-/m0/s1
• InChIKey: NSMHXDDBQFFHCD-QFIPXVFZSA-N
• XLogP: 3.19
• TPSA: 111.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile (CID 159872137) is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Cc4ccc(CN5CCOCC5)cc4)n3)cc2C#N)CC1.

What is the InChIKey of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?

The InChIKey is NSMHXDDBQFFHCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-22(37)31(38)36-12-9-27(10-13-36)40-29-7-6-25(19-26(29)20-32)28-8-11-33-30(34-28)18-23-2-4-24(5-3-23)21-35-14-16-39-17-15-35/h2-8,11,19,22,27,37H,9-10,12-18,21H2,1H3/t22-/m0/s1.

What are the key properties of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 541.65 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 159872137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).