3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C21H22ClN9O2 — CID 148980258

IUPAC3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3)n2)n1
InChIInChI=1S/C21H22ClN9O2/c1-21(2,3)19-28-18(33-30-19)17(32)23-10-13-6-5-12(9-14(13)22)16-24-11-25-20(27-16)26-15-7-8-31(4)29-15/h5-9,11H,10H2,1-4H3,(H,23,32)(H,24,25,26,27,29)
InChIKeyPVPBDHFPWYRRFM-UHFFFAOYSA-N
MW467.92 g/mol
LogP3.28
Rot. Bonds6

About 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 148980258) has the molecular formula C21H22ClN9O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID148980258
Molecular FormulaC21H22ClN9O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC Name3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3)n2)n1
InChIInChI=1S/C21H22ClN9O2/c1-21(2,3)19-28-18(33-30-19)17(32)23-10-13-6-5-12(9-14(13)22)16-24-11-25-20(27-16)26-15-7-8-31(4)29-15/h5-9,11H,10H2,1-4H3,(H,23,32)(H,24,25,26,27,29)
InChIKeyPVPBDHFPWYRRFM-UHFFFAOYSA-N
XLogP3.28
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 148980258) is 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3)n2)n1.
What is the InChIKey of 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PVPBDHFPWYRRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN9O2/c1-21(2,3)19-28-18(33-30-19)17(32)23-10-13-6-5-12(9-14(13)22)16-24-11-25-20(27-16)26-15-7-8-31(4)29-15/h5-9,11H,10H2,1-4H3,(H,23,32)(H,24,25,26,27,29).
What are the key properties of 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 467.92 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-chloro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 148980258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).