butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane

C29H40ClN7O3 — CID 142498602

IUPACbutane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane
SMILESCC.CCCC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC
InChIInChI=1S/C23H24ClN7O3.C4H10.C2H6/c1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21;1-3-4-2;1-2/h5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29);3-4H2,1-2H3;1-2H3
InChIKeyGGSDMTXTNHYFMM-UHFFFAOYSA-N
MW570.14 g/mol
LogP6.83
Rot. Bonds8

About butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane

butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane (PubChem CID 142498602) has the molecular formula C29H40ClN7O3 and a molecular weight of 570.14 g/mol. Its IUPAC name is butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane.

Molecular Properties

Compound Namebutane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane
PubChem CID142498602
Molecular FormulaC29H40ClN7O3
Molecular Weight570.14 g/mol
Exact Mass569.29
IUPAC Namebutane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane
SMILESCC.CCCC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC
InChIInChI=1S/C23H24ClN7O3.C4H10.C2H6/c1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21;1-3-4-2;1-2/h5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29);3-4H2,1-2H3;1-2H3
InChIKeyGGSDMTXTNHYFMM-UHFFFAOYSA-N
XLogP6.83
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane 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

4-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-2-methoxybenzamide
CID 44188391
15-(4-Methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458386
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 90643632
US11168095, Example 113
CID 142411893
US11168095, Example 66
CID 142412009
(S)-5-(4-((4-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino)-1H-imidazol-1-yl)-2,3-dimethoxybenzamide
CID 137362789
((S)-2-(hydroxymethyl)pyrrolidin-1-yl)(3-(4-((2-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-5-methoxyphenyl)methanone
CID 137363284
(S)-3-(4-((2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-5-methoxy-N-methylbenzamide
CID 137363521
(S)-methyl 5-(4-((2-(2-carbamoylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-2,3-dimethoxybenzoate
CID 137363604
US10683279, Example 60a
CID 140945256
US11028090, Example 97
CID 142406701
US11168095, Example 148
CID 142411794

Frequently Asked Questions

What is the IUPAC name of butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane?
The IUPAC name of butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane (CID 142498602) is butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane.
What is the SMILES notation for butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane?
The canonical SMILES for butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane is CC.CCCC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC.
What is the InChIKey of butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane?
The InChIKey is GGSDMTXTNHYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O3.C4H10.C2H6/c1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21;1-3-4-2;1-2/h5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29);3-4H2,1-2H3;1-2H3.
What are the key properties of butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane?
butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane has a molecular weight of 570.14 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane is sourced from PubChem (CID 142498602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).