5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

C21H23N7O — CID 56838668

IUPAC5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
SMILESCC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccn(C)n2)n1
InChIInChI=1S/C21H23N7O/c1-13(2)21(3,19-25-18(29-27-19)17-9-10-28(4)26-17)16-7-5-14(6-8-16)15-11-23-20(22)24-12-15/h5-13H,1-4H3,(H2,22,23,24)/t21-/m1/s1
InChIKeyCPYWSLKHRXRBTK-OAQYLSRUSA-N
MW389.46 g/mol
LogP3.47
Rot. Bonds5

About 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 56838668) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
PubChem CID56838668
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
SMILESCC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccn(C)n2)n1
InChIInChI=1S/C21H23N7O/c1-13(2)21(3,19-25-18(29-27-19)17-9-10-28(4)26-17)16-7-5-14(6-8-16)15-11-23-20(22)24-12-15/h5-13H,1-4H3,(H2,22,23,24)/t21-/m1/s1
InChIKeyCPYWSLKHRXRBTK-OAQYLSRUSA-N
XLogP3.47
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (CID 56838668) is 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccn(C)n2)n1.
What is the InChIKey of 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
The InChIKey is CPYWSLKHRXRBTK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N7O/c1-13(2)21(3,19-25-18(29-27-19)17-9-10-28(4)26-17)16-7-5-14(6-8-16)15-11-23-20(22)24-12-15/h5-13H,1-4H3,(H2,22,23,24)/t21-/m1/s1.
What are the key properties of 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?
5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 389.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 56838668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).