3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile

C31H42N8O3 — CID 56646045

About 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile

3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 56646045) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile
• PubChem CID: 56646045
• Molecular Formula: C31H42N8O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.34
• IUPAC Name: 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile
• SMILES: CC(C)c1noc(N2CCC(C(C)CCn3c(=O)cc(N4CCC[C@@H](N)C4)n(Cc4cccc(C#N)c4)c3=O)CC2)n1
• InChI: InChI=1S/C31H42N8O3/c1-21(2)29-34-30(42-35-29)36-13-10-25(11-14-36)22(3)9-15-38-28(40)17-27(37-12-5-8-26(33)20-37)39(31(38)41)19-24-7-4-6-23(16-24)18-32/h4,6-7,16-17,21-22,25-26H,5,8-15,19-20,33H2,1-3H3/t22?,26-/m1/s1
• InChIKey: SZAHKTZIGQXLGS-ZWAGFTRDSA-N
• XLogP: 3.31
• TPSA: 139.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile (CID 56646045) is 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile is CC(C)c1noc(N2CCC(C(C)CCn3c(=O)cc(N4CCC[C@@H](N)C4)n(Cc4cccc(C#N)c4)c3=O)CC2)n1.

What is the InChIKey of 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile?

The InChIKey is SZAHKTZIGQXLGS-ZWAGFTRDSA-N. The full InChI is InChI=1S/C31H42N8O3/c1-21(2)29-34-30(42-35-29)36-13-10-25(11-14-36)22(3)9-15-38-28(40)17-27(37-12-5-8-26(33)20-37)39(31(38)41)19-24-7-4-6-23(16-24)18-32/h4,6-7,16-17,21-22,25-26H,5,8-15,19-20,33H2,1-3H3/t22?,26-/m1/s1.

What are the key properties of 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile?

3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 574.73 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56646045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).