tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate

C24H24FN5O3 — CID 59475717

IUPACtert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccc1F
InChIInChI=1S/C24H24FN5O3/c1-24(2,3)33-23(32)26-11-5-7-17-13-18(9-10-20(17)25)21-27-15-28-22(30-21)29-19-8-4-6-16(12-19)14-31/h4,6,8-10,12-13,15,31H,11,14H2,1-3H3,(H,26,32)(H,27,28,29,30)
InChIKeyLUQWESKGFRQPLU-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate (PubChem CID 59475717) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate
PubChem CID59475717
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Nametert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccc1F
InChIInChI=1S/C24H24FN5O3/c1-24(2,3)33-23(32)26-11-5-7-17-13-18(9-10-20(17)25)21-27-15-28-22(30-21)29-19-8-4-6-16(12-19)14-31/h4,6,8-10,12-13,15,31H,11,14H2,1-3H3,(H,26,32)(H,27,28,29,30)
InChIKeyLUQWESKGFRQPLU-UHFFFAOYSA-N
XLogP3.79
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate (CID 59475717) is tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccc1F.
What is the InChIKey of tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate?
The InChIKey is LUQWESKGFRQPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-24(2,3)33-23(32)26-11-5-7-17-13-18(9-10-20(17)25)21-27-15-28-22(30-21)29-19-8-4-6-16(12-19)14-31/h4,6,8-10,12-13,15,31H,11,14H2,1-3H3,(H,26,32)(H,27,28,29,30).
What are the key properties of tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate has a molecular weight of 449.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-fluoro-5-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 59475717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).