3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide

C37H46N8O3 — CID 171095700

IUPAC3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide
SMILESCCC/C=C/N=C(/Nc1ccc(Oc2ccn3ncnc3c2)c(C)c1)c1c(C)ccc(N2CCN(C(=O)/C=C/CN(C)C)CC2)c1OC
InChIInChI=1S/C37H46N8O3/c1-7-8-9-17-38-37(41-29-13-15-32(28(3)24-29)48-30-16-19-45-33(25-30)39-26-40-45)35-27(2)12-14-31(36(35)47-6)43-20-22-44(23-21-43)34(46)11-10-18-42(4)5/h9-17,19,24-26H,7-8,18,20-23H2,1-6H3,(H,38,41)/b11-10+,17-9+
InChIKeyYHEHTRLOLMAEJH-AHESXLSZSA-N
MW650.83 g/mol
LogP6.09
Rot. Bonds12

About 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide

3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide (PubChem CID 171095700) has the molecular formula C37H46N8O3 and a molecular weight of 650.83 g/mol. Its IUPAC name is 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide
PubChem CID171095700
Molecular FormulaC37H46N8O3
Molecular Weight650.83 g/mol
Exact Mass650.37
IUPAC Name3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide
SMILESCCC/C=C/N=C(/Nc1ccc(Oc2ccn3ncnc3c2)c(C)c1)c1c(C)ccc(N2CCN(C(=O)/C=C/CN(C)C)CC2)c1OC
InChIInChI=1S/C37H46N8O3/c1-7-8-9-17-38-37(41-29-13-15-32(28(3)24-29)48-30-16-19-45-33(25-30)39-26-40-45)35-27(2)12-14-31(36(35)47-6)43-20-22-44(23-21-43)34(46)11-10-18-42(4)5/h9-17,19,24-26H,7-8,18,20-23H2,1-6H3,(H,38,41)/b11-10+,17-9+
InChIKeyYHEHTRLOLMAEJH-AHESXLSZSA-N
XLogP6.09
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 170966854
(E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane
CID 170967237
N'-[(E)-but-1-enyl]-3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-2-methoxy-6-methylbenzenecarboximidamide
CID 171094914
(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one
CID 171094707
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]azetidin-1-yl]but-2-en-1-one
CID 170966837
3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
CID 162431714
1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166544130
(E)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 139474196
(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one
CID 164562029
2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl acetate
CID 16752578
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 171095438

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide (CID 171095700) is 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide is CCC/C=C/N=C(/Nc1ccc(Oc2ccn3ncnc3c2)c(C)c1)c1c(C)ccc(N2CCN(C(=O)/C=C/CN(C)C)CC2)c1OC.
What is the InChIKey of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide?
The InChIKey is YHEHTRLOLMAEJH-AHESXLSZSA-N. The full InChI is InChI=1S/C37H46N8O3/c1-7-8-9-17-38-37(41-29-13-15-32(28(3)24-29)48-30-16-19-45-33(25-30)39-26-40-45)35-27(2)12-14-31(36(35)47-6)43-20-22-44(23-21-43)34(46)11-10-18-42(4)5/h9-17,19,24-26H,7-8,18,20-23H2,1-6H3,(H,38,41)/b11-10+,17-9+.
What are the key properties of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide?
3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide has a molecular weight of 650.83 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-methoxy-6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-[(E)-pent-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 171095700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).