4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C92H85F3N18O4 — CID 161371072

IUPAC4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cc(N)nc3ccccc23)c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(N)nc2ccccc12.NC(=NO)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.NC(=NO)c1ccc(C#Cc2cnc(N)c3ncccc23)cc1
InChIInChI=1S/C32H30F3N5O.C25H28N4O.C18H14N4O.C17H13N5O/c1-21-7-8-24(17-22(21)9-10-23-18-30(36)38-29-6-4-3-5-27(23)29)31(41)37-26-12-11-25(28(19-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-4-29(5-2)15-14-27-25(30)21-11-10-18(3)19(16-21)12-13-20-17-24(26)28-23-9-7-6-8-22(20)23;19-17(22-23)13-8-5-12(6-9-13)7-10-14-11-21-18(20)16-4-2-1-3-15(14)16;18-16(22-23)12-6-3-11(4-7-12)5-8-13-10-21-17(19)15-14(13)2-1-9-20-15/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,38)(H,37,41);6-11,16-17H,4-5,14-15H2,1-3H3,(H2,26,28)(H,27,30);1-6,8-9,11,23H,(H2,19,22)(H2,20,21);1-4,6-7,9-10,23H,(H2,18,22)(H2,19,21)
InChIKeyVQLSFFRWPLTFDL-UHFFFAOYSA-N
MW1563.81 g/mol
LogP13.16
Rot. Bonds12

About 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 161371072) has the molecular formula C92H85F3N18O4 and a molecular weight of 1563.81 g/mol. Its IUPAC name is 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID161371072
Molecular FormulaC92H85F3N18O4
Molecular Weight1563.81 g/mol
Exact Mass1562.70
IUPAC Name4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cc(N)nc3ccccc23)c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(N)nc2ccccc12.NC(=NO)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.NC(=NO)c1ccc(C#Cc2cnc(N)c3ncccc23)cc1
InChIInChI=1S/C32H30F3N5O.C25H28N4O.C18H14N4O.C17H13N5O/c1-21-7-8-24(17-22(21)9-10-23-18-30(36)38-29-6-4-3-5-27(23)29)31(41)37-26-12-11-25(28(19-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-4-29(5-2)15-14-27-25(30)21-11-10-18(3)19(16-21)12-13-20-17-24(26)28-23-9-7-6-8-22(20)23;19-17(22-23)13-8-5-12(6-9-13)7-10-14-11-21-18(20)16-4-2-1-3-15(14)16;18-16(22-23)12-6-3-11(4-7-12)5-8-13-10-21-17(19)15-14(13)2-1-9-20-15/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,38)(H,37,41);6-11,16-17H,4-5,14-15H2,1-3H3,(H2,26,28)(H,27,30);1-6,8-9,11,23H,(H2,19,22)(H2,20,21);1-4,6-7,9-10,23H,(H2,18,22)(H2,19,21)
InChIKeyVQLSFFRWPLTFDL-UHFFFAOYSA-N
XLogP13.16
TPSA353.67 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001563.81
LogP ≤ 513.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide 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

N-(6-{2-[2-(2-Amino-3-{3-[(3,3-Dimethylbutyl)amino]-3-Oxopropyl}quinolin-6-Yl)phenyl]ethyl}pyridin-3-Yl)-4-Fluorobenzamide
CID 118797905
N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021
3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 123920373
N-(5-(3-(cyclopropanecarboxamido)isoquinolin-7-yl)-6-methylpyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 71115180
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)benzamide
CID 49797927
4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663022
N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide
CID 127045094
N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 145977177
5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 155927613
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 163486136
1-(t-butylamino)-N-(5-((4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)isoquinoline-5-carboxamide
CID 118090819

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 161371072) is 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cc(N)nc3ccccc23)c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(N)nc2ccccc12.NC(=NO)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.NC(=NO)c1ccc(C#Cc2cnc(N)c3ncccc23)cc1.
What is the InChIKey of 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VQLSFFRWPLTFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O.C25H28N4O.C18H14N4O.C17H13N5O/c1-21-7-8-24(17-22(21)9-10-23-18-30(36)38-29-6-4-3-5-27(23)29)31(41)37-26-12-11-25(28(19-26)32(33,34)35)20-40-15-13-39(2)14-16-40;1-4-29(5-2)15-14-27-25(30)21-11-10-18(3)19(16-21)12-13-20-17-24(26)28-23-9-7-6-8-22(20)23;19-17(22-23)13-8-5-12(6-9-13)7-10-14-11-21-18(20)16-4-2-1-3-15(14)16;18-16(22-23)12-6-3-11(4-7-12)5-8-13-10-21-17(19)15-14(13)2-1-9-20-15/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,38)(H,37,41);6-11,16-17H,4-5,14-15H2,1-3H3,(H2,26,28)(H,27,30);1-6,8-9,11,23H,(H2,19,22)(H2,20,21);1-4,6-7,9-10,23H,(H2,18,22)(H2,19,21).
What are the key properties of 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1563.81 g/mol, XLogP of 13.16, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(2-aminoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 161371072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).