tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate

C24H27ClFN5O3 — CID 59475705

IUPACtert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(-c2ncnc(Nc3cc(Cl)cc(CO)c3)n2)ccc1F
InChIInChI=1S/C24H27ClFN5O3/c1-24(2,3)34-23(33)27-8-4-5-16-11-17(6-7-20(16)26)21-28-14-29-22(31-21)30-19-10-15(13-32)9-18(25)12-19/h6-7,9-12,14,32H,4-5,8,13H2,1-3H3,(H,27,33)(H,28,29,30,31)
InChIKeyGMIYSGKZPCUEGG-UHFFFAOYSA-N
MW487.96 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate

tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate (PubChem CID 59475705) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
PubChem CID59475705
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Nametert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(-c2ncnc(Nc3cc(Cl)cc(CO)c3)n2)ccc1F
InChIInChI=1S/C24H27ClFN5O3/c1-24(2,3)34-23(33)27-8-4-5-16-11-17(6-7-20(16)26)21-28-14-29-22(31-21)30-19-10-15(13-32)9-18(25)12-19/h6-7,9-12,14,32H,4-5,8,13H2,1-3H3,(H,27,33)(H,28,29,30,31)
InChIKeyGMIYSGKZPCUEGG-UHFFFAOYSA-N
XLogP5.02
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate
CID 59475776
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
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-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
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-[[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-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
CID 59475772
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[3-chloro-5-(chloromethyl)phenyl]carbamate
CID 117236621
tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
CID 70252709
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
tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate
CID 144795636

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate (CID 59475705) is tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cc(-c2ncnc(Nc3cc(Cl)cc(CO)c3)n2)ccc1F.
What is the InChIKey of tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate?
The InChIKey is GMIYSGKZPCUEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-24(2,3)34-23(33)27-8-4-5-16-11-17(6-7-20(16)26)21-28-14-29-22(31-21)30-19-10-15(13-32)9-18(25)12-19/h6-7,9-12,14,32H,4-5,8,13H2,1-3H3,(H,27,33)(H,28,29,30,31).
What are the key properties of tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate?
tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate has a molecular weight of 487.96 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate is sourced from PubChem (CID 59475705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).