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

C26H40N8O3 — CID 142710933

IUPAC1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC(N)C(N5CCCC5=O)C4)nc3)CC2)n1
InChIInChI=1S/C26H40N8O3/c1-17(2)24-30-26(37-31-24)32-10-6-19(7-11-32)18(3)8-12-36-20-13-28-25(29-14-20)33-15-21(27)22(16-33)34-9-4-5-23(34)35/h13-14,17-19,21-22H,4-12,15-16,27H2,1-3H3/t18-,21?,22?/m1/s1
InChIKeyHJBNYVICYWHKSP-OSFYOIPJSA-N
MW512.66 g/mol
LogP2.44
Rot. Bonds9

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

1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one (PubChem CID 142710933) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one
PubChem CID142710933
Molecular FormulaC26H40N8O3
Molecular Weight512.66 g/mol
Exact Mass512.32
IUPAC Name1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC(N)C(N5CCCC5=O)C4)nc3)CC2)n1
InChIInChI=1S/C26H40N8O3/c1-17(2)24-30-26(37-31-24)32-10-6-19(7-11-32)18(3)8-12-36-20-13-28-25(29-14-20)33-15-21(27)22(16-33)34-9-4-5-23(34)35/h13-14,17-19,21-22H,4-12,15-16,27H2,1-3H3/t18-,21?,22?/m1/s1
InChIKeyHJBNYVICYWHKSP-OSFYOIPJSA-N
XLogP2.44
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one (CID 142710933) is 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC(N)C(N5CCCC5=O)C4)nc3)CC2)n1.
What is the InChIKey of 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
The InChIKey is HJBNYVICYWHKSP-OSFYOIPJSA-N. The full InChI is InChI=1S/C26H40N8O3/c1-17(2)24-30-26(37-31-24)32-10-6-19(7-11-32)18(3)8-12-36-20-13-28-25(29-14-20)33-15-21(27)22(16-33)34-9-4-5-23(34)35/h13-14,17-19,21-22H,4-12,15-16,27H2,1-3H3/t18-,21?,22?/m1/s1.
What are the key properties of 1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one has a molecular weight of 512.66 g/mol, XLogP of 2.44, 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-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 142710933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).