1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C27H42N8O3 — CID 75251991

About 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 75251991) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
• PubChem CID: 75251991
• Molecular Formula: C27H42N8O3
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.34
• IUPAC Name: 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
• SMILES: CC(C)c1noc(N2CCC(C(C)CCOc3cc(N4CC(N)C(N5CCCCC5=O)C4)ncn3)CC2)n1
• InChI: InChI=1S/C27H42N8O3/c1-18(2)26-31-27(38-32-26)33-11-7-20(8-12-33)19(3)9-13-37-24-14-23(29-17-30-24)34-15-21(28)22(16-34)35-10-5-4-6-25(35)36/h14,17-22H,4-13,15-16,28H2,1-3H3
• InChIKey: DTBNYLOJGKYAGE-UHFFFAOYSA-N
• XLogP: 2.83
• 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	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?

The IUPAC name of 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 75251991) is 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

What is the SMILES notation for 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?

The canonical SMILES for 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is CC(C)c1noc(N2CCC(C(C)CCOc3cc(N4CC(N)C(N5CCCCC5=O)C4)ncn3)CC2)n1.

What is the InChIKey of 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?

The InChIKey is DTBNYLOJGKYAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-18(2)26-31-27(38-32-26)33-11-7-20(8-12-33)19(3)9-13-37-24-14-23(29-17-30-24)34-15-21(28)22(16-34)35-10-5-4-6-25(35)36/h14,17-22H,4-13,15-16,28H2,1-3H3.

What are the key properties of 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?

1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 526.69 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 75251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).