5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile

C23H21N7O — CID 56837379

IUPAC5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccc(C#N)nc2)n1
InChIInChI=1S/C23H21N7O/c1-14(2)23(3,18-7-4-15(5-8-18)17-12-27-22(25)28-13-17)21-29-20(31-30-21)16-6-9-19(10-24)26-11-16/h4-9,11-14H,1-3H3,(H2,25,27,28)
InChIKeyKOMTXJKOKFHJBZ-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.00
Rot. Bonds5

About 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile

5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile (PubChem CID 56837379) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
PubChem CID56837379
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccc(C#N)nc2)n1
InChIInChI=1S/C23H21N7O/c1-14(2)23(3,18-7-4-15(5-8-18)17-12-27-22(25)28-13-17)21-29-20(31-30-21)16-6-9-19(10-24)26-11-16/h4-9,11-14H,1-3H3,(H2,25,27,28)
InChIKeyKOMTXJKOKFHJBZ-UHFFFAOYSA-N
XLogP4.00
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile (CID 56837379) is 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccc(C#N)nc2)n1.
What is the InChIKey of 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
The InChIKey is KOMTXJKOKFHJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-14(2)23(3,18-7-4-15(5-8-18)17-12-27-22(25)28-13-17)21-29-20(31-30-21)16-6-9-19(10-24)26-11-16/h4-9,11-14H,1-3H3,(H2,25,27,28).
What are the key properties of 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 411.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 56837379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).