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

C24H31FN8O3 — CID 77179351

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

1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one (PubChem CID 77179351) has the molecular formula C24H31FN8O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
• PubChem CID: 77179351
• Molecular Formula: C24H31FN8O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.25
• IUPAC Name: 1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
• SMILES: CC(C)c1noc(N2CCC(COc3cnc(N4CC(N)C(n5cc(F)ccc5=O)C4)nc3)CC2)n1
• InChI: InChI=1S/C24H31FN8O3/c1-15(2)22-29-24(36-30-22)31-7-5-16(6-8-31)14-35-18-9-27-23(28-10-18)32-12-19(26)20(13-32)33-11-17(25)3-4-21(33)34/h3-4,9-11,15-16,19-20H,5-8,12-14,26H2,1-2H3
• InChIKey: KIXYGEZXJVZBBQ-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 128.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one (CID 77179351) is 1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one.

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

The canonical SMILES for 1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one is CC(C)c1noc(N2CCC(COc3cnc(N4CC(N)C(n5cc(F)ccc5=O)C4)nc3)CC2)n1.

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

The InChIKey is KIXYGEZXJVZBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN8O3/c1-15(2)22-29-24(36-30-22)31-7-5-16(6-8-31)14-35-18-9-27-23(28-10-18)32-12-19(26)20(13-32)33-11-17(25)3-4-21(33)34/h3-4,9-11,15-16,19-20H,5-8,12-14,26H2,1-2H3.

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

1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one has a molecular weight of 498.56 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one is sourced from PubChem (CID 77179351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).