tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid

C24H26N6O3 — CID 68634963

IUPACtert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1)C(=O)O
InChIInChI=1S/C24H26N6O3/c1-24(2,3)30(23(32)33)12-10-17-6-4-7-20(14-17)28-22-27-16-26-21(29-22)18-9-11-25-19(15-18)8-5-13-31/h4,6-7,9,11,14-16,31H,10,12-13H2,1-3H3,(H,32,33)(H,26,27,28,29)
InChIKeyHAMXBQPKBNLYTG-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid

tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid (PubChem CID 68634963) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid
PubChem CID68634963
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Nametert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1)C(=O)O
InChIInChI=1S/C24H26N6O3/c1-24(2,3)30(23(32)33)12-10-17-6-4-7-20(14-17)28-22-27-16-26-21(29-22)18-9-11-25-19(15-18)8-5-13-31/h4,6-7,9,11,14-16,31H,10,12-13H2,1-3H3,(H,32,33)(H,26,27,28,29)
InChIKeyHAMXBQPKBNLYTG-UHFFFAOYSA-N
XLogP3.34
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.34
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-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid (CID 68634963) is tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid is CC(C)(C)N(CCc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1)C(=O)O.
What is the InChIKey of tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid?
The InChIKey is HAMXBQPKBNLYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,3)30(23(32)33)12-10-17-6-4-7-20(14-17)28-22-27-16-26-21(29-22)18-9-11-25-19(15-18)8-5-13-31/h4,6-7,9,11,14-16,31H,10,12-13H2,1-3H3,(H,32,33)(H,26,27,28,29).
What are the key properties of tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid?
tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid has a molecular weight of 446.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 68634963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).