2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile

C21H21N9O — CID 56952460

IUPAC2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile
SMILESCC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC#N)c2)n1
InChIInChI=1S/C21H21N9O/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,7H2,1-3H3,(H2,23,25,26)/t21-/m1/s1
InChIKeyKSJNUONZFOXVOM-OAQYLSRUSA-N
MW415.46 g/mol
LogP2.85
Rot. Bonds6

About 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile

2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile (PubChem CID 56952460) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile
PubChem CID56952460
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile
SMILESCC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC#N)c2)n1
InChIInChI=1S/C21H21N9O/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,7H2,1-3H3,(H2,23,25,26)/t21-/m1/s1
InChIKeyKSJNUONZFOXVOM-OAQYLSRUSA-N
XLogP2.85
TPSA145.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile (CID 56952460) is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile is CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC#N)c2)n1.
What is the InChIKey of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is KSJNUONZFOXVOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N9O/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,7H2,1-3H3,(H2,23,25,26)/t21-/m1/s1.
What are the key properties of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile?
2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 415.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 56952460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).