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

C25H33FN6O2 — CID 153363914

IUPACtert-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
SMILESCC.CC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(C4CC4)c3F)n2)=N1
InChIInChI=1S/C23H27FN6O2.C2H6/c1-13-5-10-17(28-13)29-21-27-12-26-20(30-21)16-9-8-15(18(19(16)24)14-6-7-14)11-25-22(31)32-23(2,3)4;1-2/h5,8-10,12-14H,6-7,11H2,1-4H3,(H,25,31)(H,26,27,28,29,30);1-2H3
InChIKeyMSVYVDXJKMASCH-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.37
Rot. Bonds5

About 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

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 (PubChem CID 153363914) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153363914
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Nametert-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
SMILESCC.CC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(C4CC4)c3F)n2)=N1
InChIInChI=1S/C23H27FN6O2.C2H6/c1-13-5-10-17(28-13)29-21-27-12-26-20(30-21)16-9-8-15(18(19(16)24)14-6-7-14)11-25-22(31)32-23(2,3)4;1-2/h5,8-10,12-14H,6-7,11H2,1-4H3,(H,25,31)(H,26,27,28,29,30);1-2H3
InChIKeyMSVYVDXJKMASCH-UHFFFAOYSA-N
XLogP5.37
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane
CID 145136282
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
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
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
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate
CID 71609659
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC1C=CC(Nc2ncnc(-c3ccc(CNC(=O)OC(C)(C)C)c(C4CC4)c3F)n2)=N1.
What is the InChIKey of 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?
The InChIKey is MSVYVDXJKMASCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2.C2H6/c1-13-5-10-17(28-13)29-21-27-12-26-20(30-21)16-9-8-15(18(19(16)24)14-6-7-14)11-25-22(31)32-23(2,3)4;1-2/h5,8-10,12-14H,6-7,11H2,1-4H3,(H,25,31)(H,26,27,28,29,30);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 468.58 g/mol, XLogP of 5.37, 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-cyclopropyl-3-fluoro-4-[4-[(2-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 153363914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).