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

C24H26N6O3 — CID 59475772

IUPACtert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
SMILESCN(CC#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26N6O3/c1-24(2,3)33-23(32)30(4)12-6-9-19-14-18(10-11-25-19)21-26-16-27-22(29-21)28-20-8-5-7-17(13-20)15-31/h5,7-8,10-11,13-14,16,31H,12,15H2,1-4H3,(H,26,27,28,29)
InChIKeyYYVCJFSFSQCUAB-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.39
Rot. Bonds5

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

tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate (PubChem CID 59475772) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
PubChem CID59475772
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Nametert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
SMILESCN(CC#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26N6O3/c1-24(2,3)33-23(32)30(4)12-6-9-19-14-18(10-11-25-19)21-26-16-27-22(29-21)28-20-8-5-7-17(13-20)15-31/h5,7-8,10-11,13-14,16,31H,12,15H2,1-4H3,(H,26,27,28,29)
InChIKeyYYVCJFSFSQCUAB-UHFFFAOYSA-N
XLogP3.39
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate (CID 59475772) is tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate is CN(CC#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate?
The InChIKey is YYVCJFSFSQCUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,3)33-23(32)30(4)12-6-9-19-14-18(10-11-25-19)21-26-16-27-22(29-21)28-20-8-5-7-17(13-20)15-31/h5,7-8,10-11,13-14,16,31H,12,15H2,1-4H3,(H,26,27,28,29).
What are the key properties of tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate?
tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate has a molecular weight of 446.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 59475772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).