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

C20H22N8O — CID 56952958

IUPAC5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(C)c2)n1
InChIInChI=1S/C20H22N8O/c1-12(2)20(3,18-26-17(29-27-18)14-9-25-28(4)11-14)15-5-6-16(22-10-15)13-7-23-19(21)24-8-13/h5-12H,1-4H3,(H2,21,23,24)/t20-/m0/s1
InChIKeyGEUCQIKRLMHPSP-FQEVSTJZSA-N
MW390.45 g/mol
LogP2.87
Rot. Bonds5

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

5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56952958) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56952958
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(C)c2)n1
InChIInChI=1S/C20H22N8O/c1-12(2)20(3,18-26-17(29-27-18)14-9-25-28(4)11-14)15-5-6-16(22-10-15)13-7-23-19(21)24-8-13/h5-12H,1-4H3,(H2,21,23,24)/t20-/m0/s1
InChIKeyGEUCQIKRLMHPSP-FQEVSTJZSA-N
XLogP2.87
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine (CID 56952958) is 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine is CC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(C)c2)n1.
What is the InChIKey of 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is GEUCQIKRLMHPSP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N8O/c1-12(2)20(3,18-26-17(29-27-18)14-9-25-28(4)11-14)15-5-6-16(22-10-15)13-7-23-19(21)24-8-13/h5-12H,1-4H3,(H2,21,23,24)/t20-/m0/s1.
What are the key properties of 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 390.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56952958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).