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

C24H27ClN8O2 — CID 153166300

IUPAC(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
SMILESCc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)c1Cl
InChIInChI=1S/C24H27ClN8O2/c1-13(9-18(34)21-30-22(35-32-21)24(3,4)5)16-7-8-17(14(2)19(16)25)20-26-12-27-23(31-20)29-15-10-28-33(6)11-15/h7-8,10-13H,9H2,1-6H3,(H,26,27,29,31)/t13-/m0/s1
InChIKeyWDIFZDNBDNSVPI-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-4-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-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (PubChem CID 153166300) 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-4-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-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
PubChem CID153166300
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-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
SMILESCc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)c1Cl
InChIInChI=1S/C24H27ClN8O2/c1-13(9-18(34)21-30-22(35-32-21)24(3,4)5)16-7-8-17(14(2)19(16)25)20-26-12-27-23(31-20)29-15-10-28-33(6)11-15/h7-8,10-13H,9H2,1-6H3,(H,26,27,29,31)/t13-/m0/s1
InChIKeyWDIFZDNBDNSVPI-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

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

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Launch Full Analysis

Related Compounds

5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355838
5-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135356032
US10899753, Example 102
CID 147105375
US10899753, Example 49
CID 147691727
US10899753, Example 90
CID 147888203
US10899753, Example 28
CID 148100782
US10899753, Example 69
CID 148350069
US10899753, Example 18
CID 148610946
US10899753, Example 13
CID 149050905
US10899753, Example 17
CID 149699258
US10899753, Example 30
CID 149850814
US10899753, Example 73
CID 149922052

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-4-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-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (CID 153166300) is (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-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-4-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-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one is Cc1c(-c2ncnc(Nc3cnn(C)c3)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-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one?
The InChIKey is WDIFZDNBDNSVPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27ClN8O2/c1-13(9-18(34)21-30-22(35-32-21)24(3,4)5)16-7-8-17(14(2)19(16)25)20-26-12-27-23(31-20)29-15-10-28-33(6)11-15/h7-8,10-13H,9H2,1-6H3,(H,26,27,29,31)/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-4-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-4-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-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one is sourced from PubChem (CID 153166300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).