(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one

C24H27ClN8O2 — CID 157152815

IUPAC(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
SMILESCc1c(-c2ncnc(Nc3ccn(C)n3)n2)ccc([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)c1Cl
InChIInChI=1S/C24H27ClN8O2/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(14(2)19(15)25)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31)/t13-/m0/s1
InChIKeyALLLCMYXFMLBPE-ZDUSSCGKSA-N
MW494.99 g/mol
LogP5.03
Rot. Bonds7

About (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one

(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (PubChem CID 157152815) has the molecular formula C24H27ClN8O2 and a molecular weight of 494.99 g/mol. Its IUPAC name is (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
PubChem CID157152815
Molecular FormulaC24H27ClN8O2
Molecular Weight494.99 g/mol
Exact Mass494.19
IUPAC Name(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
SMILESCc1c(-c2ncnc(Nc3ccn(C)n3)n2)ccc([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)c1Cl
InChIInChI=1S/C24H27ClN8O2/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(14(2)19(15)25)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31)/t13-/m0/s1
InChIKeyALLLCMYXFMLBPE-ZDUSSCGKSA-N
XLogP5.03
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one?
The IUPAC name of (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (CID 157152815) is (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one.
What is the SMILES notation for (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one?
The canonical SMILES for (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one is Cc1c(-c2ncnc(Nc3ccn(C)n3)n2)ccc([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)c1Cl.
What is the InChIKey of (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one?
The InChIKey is ALLLCMYXFMLBPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27ClN8O2/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(14(2)19(15)25)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31)/t13-/m0/s1.
What are the key properties of (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one?
(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one has a molecular weight of 494.99 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one is sourced from PubChem (CID 157152815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).