1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one

C27H30N6O2 — CID 163918623

IUPAC1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(Oc2cccn3nc(Nc4ccc(NCCN(C)CCC)cc4)nc23)c1
InChIInChI=1S/C27H30N6O2/c1-4-16-32(3)18-15-28-21-11-13-22(14-12-21)29-27-30-26-25(10-7-17-33(26)31-27)35-23-9-6-8-20(19-23)24(34)5-2/h5-14,17,19,28H,2,4,15-16,18H2,1,3H3,(H,29,31)
InChIKeyQYMBMLGJHDEBSS-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.39
Rot. Bonds12

About 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one

1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one (PubChem CID 163918623) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one
PubChem CID163918623
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(Oc2cccn3nc(Nc4ccc(NCCN(C)CCC)cc4)nc23)c1
InChIInChI=1S/C27H30N6O2/c1-4-16-32(3)18-15-28-21-11-13-22(14-12-21)29-27-30-26-25(10-7-17-33(26)31-27)35-23-9-6-8-20(19-23)24(34)5-2/h5-14,17,19,28H,2,4,15-16,18H2,1,3H3,(H,29,31)
InChIKeyQYMBMLGJHDEBSS-UHFFFAOYSA-N
XLogP5.39
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-3-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 44623508
N-[3-[2-(4-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329617
bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzoic acid);4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bis(N,1-dimethylpiperidin-4-amine);N-methyl-N-(1-methylpiperidin-4-yl)-4-[(8-phenoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide;phenol
CID 157103877
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzoic acid;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N,1-dimethylpiperidin-4-amine;N-methyl-N-(1-methylpiperidin-4-yl)-4-[(8-phenoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide;phenol
CID 158022974
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 44553802
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzohydrazide
CID 70929399
4-[[8-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 91388480
N-(2-amino-2-methylpropyl)-4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 59198980
1-[3-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
CID 90798542
2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid
CID 159485043
N-(2-amino-2-methylpropyl)-4-[[8-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 59199060
4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 70943710

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one (CID 163918623) is 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one is C=CC(=O)c1cccc(Oc2cccn3nc(Nc4ccc(NCCN(C)CCC)cc4)nc23)c1.
What is the InChIKey of 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one?
The InChIKey is QYMBMLGJHDEBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-4-16-32(3)18-15-28-21-11-13-22(14-12-21)29-27-30-26-25(10-7-17-33(26)31-27)35-23-9-6-8-20(19-23)24(34)5-2/h5-14,17,19,28H,2,4,15-16,18H2,1,3H3,(H,29,31).
What are the key properties of 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one?
1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one has a molecular weight of 470.58 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 163918623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).