tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate

C22H24N8O3 — CID 23536797

IUPACtert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc1
InChIInChI=1S/C22H24N8O3/c1-22(2,3)33-21(31)23-12-14-6-8-15(9-7-14)26-19-24-13-25-20(28-19)27-18-11-16(29-30-18)17-5-4-10-32-17/h4-11,13H,12H2,1-3H3,(H,23,31)(H3,24,25,26,27,28,29,30)
InChIKeyWKEJIGPAOZXQLL-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 23536797) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate
PubChem CID23536797
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Nametert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc1
InChIInChI=1S/C22H24N8O3/c1-22(2,3)33-21(31)23-12-14-6-8-15(9-7-14)26-19-24-13-25-20(28-19)27-18-11-16(29-30-18)17-5-4-10-32-17/h4-11,13H,12H2,1-3H3,(H,23,31)(H3,24,25,26,27,28,29,30)
InChIKeyWKEJIGPAOZXQLL-UHFFFAOYSA-N
XLogP4.37
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-benzyl-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(4-methylsulfonylmorpholin-2-yl)methyl]pyrimidine-2,4-diamine
CID 73352605
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide
CID 122190503
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide
CID 122190506
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1R)-1-(furan-2-yl)ethyl]heptanediamide
CID 122190507
5-[(2-Methylpropan-2-yl)oxycarbonylamino]pentyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
CID 162650651
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
CID 162666960
4-[(2-Methylpropan-2-yl)oxycarbonylamino]butyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
CID 162676711
US10233189, Example 37
CID 132247110
US10233189, Example 2
CID 132247172
1-[4-(2-furyl)-2-pyrimidinyl]-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 42272873
2-[[4-[5-(furan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]ethanol
CID 118741257
N-(3-fluorobenzyl)-1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 42237351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate (CID 23536797) is tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Nc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is WKEJIGPAOZXQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-22(2,3)33-21(31)23-12-14-6-8-15(9-7-14)26-19-24-13-25-20(28-19)27-18-11-16(29-30-18)17-5-4-10-32-17/h4-11,13H,12H2,1-3H3,(H,23,31)(H3,24,25,26,27,28,29,30).
What are the key properties of tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 448.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 23536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).