tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate

C21H24ClFN6O2 — CID 153363901

IUPACtert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate
SMILESCCC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(Cl)c3F)n2)=N1
InChIInChI=1S/C21H24ClFN6O2/c1-5-13-7-9-15(27-13)28-19-26-11-25-18(29-19)14-8-6-12(16(22)17(14)23)10-24-20(30)31-21(2,3)4/h6-9,11,13H,5,10H2,1-4H3,(H,24,30)(H,25,26,27,28,29)
InChIKeyNCGMQAPPDWVTPE-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate

tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate (PubChem CID 153363901) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate
PubChem CID153363901
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Nametert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate
SMILESCCC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(Cl)c3F)n2)=N1
InChIInChI=1S/C21H24ClFN6O2/c1-5-13-7-9-15(27-13)28-19-26-11-25-18(29-19)14-8-6-12(16(22)17(14)23)10-24-20(30)31-21(2,3)4/h6-9,11,13H,5,10H2,1-4H3,(H,24,30)(H,25,26,27,28,29)
InChIKeyNCGMQAPPDWVTPE-UHFFFAOYSA-N
XLogP4.51
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[2-cyclopropyl-3-fluoro-4-[4-[(2-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;ethane
CID 153363914
tert-butyl N-[[2-(2,2-difluoroethyl)-4-[4-[(2-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;ethane
CID 153364001
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate
CID 153363911
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
CID 59475705
tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
CID 147790504
methyl 2-chloro-6-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 89467468
tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
CID 158740138
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 153364009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate (CID 153363901) is tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate is CCC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(Cl)c3F)n2)=N1.
What is the InChIKey of tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate?
The InChIKey is NCGMQAPPDWVTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-5-13-7-9-15(27-13)28-19-26-11-25-18(29-19)14-8-6-12(16(22)17(14)23)10-24-20(30)31-21(2,3)4/h6-9,11,13H,5,10H2,1-4H3,(H,24,30)(H,25,26,27,28,29).
What are the key properties of tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate?
tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate has a molecular weight of 446.91 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 153363901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).