5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine

C21H23FN8O — CID 56952456

IUPAC5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CCF)c2)n1
InChIInChI=1S/C21H23FN8O/c1-13(2)21(3,16-4-5-17(24-11-16)14-8-25-20(23)26-9-14)19-28-18(31-29-19)15-10-27-30(12-15)7-6-22/h4-5,8-13H,6-7H2,1-3H3,(H2,23,25,26)/t21-/m1/s1
InChIKeyNLJCXVZIQQJZBQ-OAQYLSRUSA-N
MW422.47 g/mol
LogP3.30
Rot. Bonds7

About 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56952456) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56952456
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CCF)c2)n1
InChIInChI=1S/C21H23FN8O/c1-13(2)21(3,16-4-5-17(24-11-16)14-8-25-20(23)26-9-14)19-28-18(31-29-19)15-10-27-30(12-15)7-6-22/h4-5,8-13H,6-7H2,1-3H3,(H2,23,25,26)/t21-/m1/s1
InChIKeyNLJCXVZIQQJZBQ-OAQYLSRUSA-N
XLogP3.30
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine (CID 56952456) is 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine is CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CCF)c2)n1.
What is the InChIKey of 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is NLJCXVZIQQJZBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-13(2)21(3,16-4-5-17(24-11-16)14-8-25-20(23)26-9-14)19-28-18(31-29-19)15-10-27-30(12-15)7-6-22/h4-5,8-13H,6-7H2,1-3H3,(H2,23,25,26)/t21-/m1/s1.
What are the key properties of 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 422.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R)-2-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56952456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).