1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol

C22H28N6O2 — CID 66764952

IUPAC1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
SMILESCC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(O)CC2)n1
InChIInChI=1S/C22H28N6O2/c1-14(2)22(3,19-26-21(30-27-19)28-10-8-18(29)9-11-28)17-6-4-15(5-7-17)16-12-24-20(23)25-13-16/h4-7,12-14,18,29H,8-11H2,1-3H3,(H2,23,24,25)/t22-/m0/s1
InChIKeyLVNCLSYCKRUBJV-QFIPXVFZSA-N
MW408.51 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol

1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol (PubChem CID 66764952) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
PubChem CID66764952
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
SMILESCC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(O)CC2)n1
InChIInChI=1S/C22H28N6O2/c1-14(2)22(3,19-26-21(30-27-19)28-10-8-18(29)9-11-28)17-6-4-15(5-7-17)16-12-24-20(23)25-13-16/h4-7,12-14,18,29H,8-11H2,1-3H3,(H2,23,24,25)/t22-/m0/s1
InChIKeyLVNCLSYCKRUBJV-QFIPXVFZSA-N
XLogP3.03
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol?
The IUPAC name of 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol (CID 66764952) is 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol?
The canonical SMILES for 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol is CC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(O)CC2)n1.
What is the InChIKey of 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol?
The InChIKey is LVNCLSYCKRUBJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14(2)22(3,19-26-21(30-27-19)28-10-8-18(29)9-11-28)17-6-4-15(5-7-17)16-12-24-20(23)25-13-16/h4-7,12-14,18,29H,8-11H2,1-3H3,(H2,23,24,25)/t22-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol?
1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol has a molecular weight of 408.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol is sourced from PubChem (CID 66764952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).