1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one

C27H42N8O3 — CID 46913600

About 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one

1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one (PubChem CID 46913600) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
• PubChem CID: 46913600
• Molecular Formula: C27H42N8O3
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.34
• IUPAC Name: 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
• SMILES: CC(C)c1noc(N2CCC(CCCOc3cnc(N4CC[C@@H](N5CCCCC5=O)[C@H](N)C4)nc3)CC2)n1
• InChI: InChI=1S/C27H42N8O3/c1-19(2)25-31-27(38-32-25)33-12-8-20(9-13-33)6-5-15-37-21-16-29-26(30-17-21)34-14-10-23(22(28)18-34)35-11-4-3-7-24(35)36/h16-17,19-20,22-23H,3-15,18,28H2,1-2H3/t22-,23-/m1/s1
• InChIKey: PRMUGLPIZXZCMX-DHIUTWEWSA-N
• XLogP: 2.98
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?

The IUPAC name of 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one (CID 46913600) is 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one.

What is the SMILES notation for 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?

The canonical SMILES for 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one is CC(C)c1noc(N2CCC(CCCOc3cnc(N4CC[C@@H](N5CCCCC5=O)[C@H](N)C4)nc3)CC2)n1.

What is the InChIKey of 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?

The InChIKey is PRMUGLPIZXZCMX-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-19(2)25-31-27(38-32-25)33-12-8-20(9-13-33)6-5-15-37-21-16-29-26(30-17-21)34-14-10-23(22(28)18-34)35-11-4-3-7-24(35)36/h16-17,19-20,22-23H,3-15,18,28H2,1-2H3/t22-,23-/m1/s1.

What are the key properties of 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?

1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one has a molecular weight of 526.69 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 46913600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).