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

C24H32F2N6O2 — CID 153364001

IUPACtert-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
SMILESCC.CC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(CC(F)F)c3)n2)=N1
InChIInChI=1S/C22H26F2N6O2.C2H6/c1-13-5-8-18(28-13)29-20-27-12-26-19(30-20)14-6-7-15(16(9-14)10-17(23)24)11-25-21(31)32-22(2,3)4;1-2/h5-9,12-13,17H,10-11H2,1-4H3,(H,25,31)(H,26,27,28,29,30);1-2H3
InChIKeyWPGIJLKPXMIYQG-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.17
Rot. Bonds6

About 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

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 (PubChem CID 153364001) has the molecular formula C24H32F2N6O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153364001
Molecular FormulaC24H32F2N6O2
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Nametert-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
SMILESCC.CC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(CC(F)F)c3)n2)=N1
InChIInChI=1S/C22H26F2N6O2.C2H6/c1-13-5-8-18(28-13)29-20-27-12-26-19(30-20)14-6-7-15(16(9-14)10-17(23)24)11-25-21(31)32-22(2,3)4;1-2/h5-9,12-13,17H,10-11H2,1-4H3,(H,25,31)(H,26,27,28,29,30);1-2H3
InChIKeyWPGIJLKPXMIYQG-UHFFFAOYSA-N
XLogP5.17
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate
CID 153363901
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
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-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
CID 59475705
5-tert-butyl-N-[[2-[(E)-2-fluoropent-3-enyl]-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 170133576
tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate
CID 59475776
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 59475766
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
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CID 166142725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(CC(F)F)c3)n2)=N1.
What is the InChIKey of 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?
The InChIKey is WPGIJLKPXMIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2.C2H6/c1-13-5-8-18(28-13)29-20-27-12-26-19(30-20)14-6-7-15(16(9-14)10-17(23)24)11-25-21(31)32-22(2,3)4;1-2/h5-9,12-13,17H,10-11H2,1-4H3,(H,25,31)(H,26,27,28,29,30);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 474.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153364001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).