2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline

C25H30N6 — CID 145308611

IUPAC2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline
SMILESC=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3ccncc3[nH]2)c1)N1CCN(C)CC1
InChIInChI=1S/C25H30N6/c1-4-18(15-21(5-2)31-12-10-30(3)11-13-31)19-6-7-22(26)20(14-19)16-25-28-23-8-9-27-17-24(23)29-25/h4-9,14-15,17H,2,10-13,16,26H2,1,3H3,(H,28,29)/b18-4+,21-15+
InChIKeyHAJKANPPEJSQNP-CGUQVMIJSA-N
MW414.56 g/mol
LogP3.85
Rot. Bonds6

About 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline

2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline (PubChem CID 145308611) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline.

Molecular Properties

Compound Name2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline
PubChem CID145308611
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline
SMILESC=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3ccncc3[nH]2)c1)N1CCN(C)CC1
InChIInChI=1S/C25H30N6/c1-4-18(15-21(5-2)31-12-10-30(3)11-13-31)19-6-7-22(26)20(14-19)16-25-28-23-8-9-27-17-24(23)29-25/h4-9,14-15,17H,2,10-13,16,26H2,1,3H3,(H,28,29)/b18-4+,21-15+
InChIKeyHAJKANPPEJSQNP-CGUQVMIJSA-N
XLogP3.85
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036576
4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline
CID 145036809
acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline
CID 145036808
acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036575
2-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-c]pyridine
CID 63268921
3-(3H-imidazo[4,5-c]pyridin-2-yl)-N-methylpropan-1-amine
CID 63268455
(3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145308161
6-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine
CID 145034052
(E)-1-(3,4-dichlorophenyl)-3-(3H-imidazo[4,5-c]pyridin-2-yl)-N-methoxypropan-1-imine
CID 58436828
[4-(3-amino-4-pyridinyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90205745
4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
CID 23302649
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386

Frequently Asked Questions

What is the IUPAC name of 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline?
The IUPAC name of 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline (CID 145308611) is 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline.
What is the SMILES notation for 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline?
The canonical SMILES for 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline is C=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3ccncc3[nH]2)c1)N1CCN(C)CC1.
What is the InChIKey of 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline?
The InChIKey is HAJKANPPEJSQNP-CGUQVMIJSA-N. The full InChI is InChI=1S/C25H30N6/c1-4-18(15-21(5-2)31-12-10-30(3)11-13-31)19-6-7-22(26)20(14-19)16-25-28-23-8-9-27-17-24(23)29-25/h4-9,14-15,17H,2,10-13,16,26H2,1,3H3,(H,28,29)/b18-4+,21-15+.
What are the key properties of 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline?
2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline has a molecular weight of 414.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline is sourced from PubChem (CID 145308611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).