1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine

C118H98N32O2 — CID 157321788

IUPAC1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine
SMILES[H]/N=C(\C)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1.[H]/N=C(\C)c1ccc(-n2ccc(-c3c(N)ncc4ccccc34)n2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3c(N)ncc4ccccc34)cc2)cc1.[H]/N=C(\N)c1ccc(-c2cnc(-c3c(N)ncc4ccccc34)nc2)cc1.[H]/N=C(\N)c1ccc(-c2ncc(-c3c(N)ncc4ccccc34)cn2)cc1.[H]/N=C(\N)c1ccc(NC(=O)Nc2c(N)ncc3ccccc23)cc1
InChIInChI=1S/C22H18N4.2C20H16N6.C20H17N5.C19H15N5O.C17H16N6O/c23-21(24)17-11-7-15(8-12-17)14-5-9-16(10-6-14)20-19-4-2-1-3-18(19)13-26-22(20)25;21-18(22)12-5-7-13(8-6-12)20-25-10-15(11-26-20)17-16-4-2-1-3-14(16)9-24-19(17)23;21-18(22)13-7-5-12(6-8-13)15-10-25-20(26-11-15)17-16-4-2-1-3-14(16)9-24-19(17)23;1-13(21)14-6-8-16(9-7-14)25-11-10-18(24-25)19-17-5-3-2-4-15(17)12-23-20(19)22;1-11(20)12-6-8-13(9-7-12)18-23-24-19(25-18)16-15-5-3-2-4-14(15)10-22-17(16)21;18-15(19)10-5-7-12(8-6-10)22-17(24)23-14-13-4-2-1-3-11(13)9-21-16(14)20/h1-13H,(H3,23,24)(H2,25,26);2*1-11H,(H3,21,22)(H2,23,24);2-12,21H,1H3,(H2,22,23);2-10,20H,1H3,(H2,21,22);1-9H,(H3,18,19)(H2,20,21)(H2,22,23,24)/b;;;21-13+;20-11+;
InChIKeyBEGDYLWTBDQNJV-YYYIHGMBSA-N
MW1996.30 g/mol
LogP21.61
Rot. Bonds18

About 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine

1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine (PubChem CID 157321788) has the molecular formula C118H98N32O2 and a molecular weight of 1996.30 g/mol. Its IUPAC name is 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine
PubChem CID157321788
Molecular FormulaC118H98N32O2
Molecular Weight1996.30 g/mol
Exact Mass1994.86
IUPAC Name1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine
SMILES[H]/N=C(\C)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1.[H]/N=C(\C)c1ccc(-n2ccc(-c3c(N)ncc4ccccc34)n2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3c(N)ncc4ccccc34)cc2)cc1.[H]/N=C(\N)c1ccc(-c2cnc(-c3c(N)ncc4ccccc34)nc2)cc1.[H]/N=C(\N)c1ccc(-c2ncc(-c3c(N)ncc4ccccc34)cn2)cc1.[H]/N=C(\N)c1ccc(NC(=O)Nc2c(N)ncc3ccccc23)cc1
InChIInChI=1S/C22H18N4.2C20H16N6.C20H17N5.C19H15N5O.C17H16N6O/c23-21(24)17-11-7-15(8-12-17)14-5-9-16(10-6-14)20-19-4-2-1-3-18(19)13-26-22(20)25;21-18(22)12-5-7-13(8-6-12)20-25-10-15(11-26-20)17-16-4-2-1-3-14(16)9-24-19(17)23;21-18(22)13-7-5-12(6-8-13)15-10-25-20(26-11-15)17-16-4-2-1-3-14(16)9-24-19(17)23;1-13(21)14-6-8-16(9-7-14)25-11-10-18(24-25)19-17-5-3-2-4-15(17)12-23-20(19)22;1-11(20)12-6-8-13(9-7-12)18-23-24-19(25-18)16-15-5-3-2-4-14(15)10-22-17(16)21;18-15(19)10-5-7-12(8-6-10)22-17(24)23-14-13-4-2-1-3-11(13)9-21-16(14)20/h1-13H,(H3,23,24)(H2,25,26);2*1-11H,(H3,21,22)(H2,23,24);2-12,21H,1H3,(H2,22,23);2-10,20H,1H3,(H2,21,22);1-9H,(H3,18,19)(H2,20,21)(H2,22,23,24)/b;;;21-13+;20-11+;
InChIKeyBEGDYLWTBDQNJV-YYYIHGMBSA-N
XLogP21.61
TPSA630.07 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001996.30
LogP ≤ 521.61
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine with MolForge

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Related Compounds

US10906896, Cpd 8130
CID 122650694
2-[3-[3-Isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 58480044
2-[3-[3-(1-Phenylbenzimidazol-2-yl)-4-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 58480052
1-[3-Amino-6-[[4-[5-(4-carbamimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-yl]amino]isoquinolin-4-yl]-3-(4-carbamimidoylphenyl)urea
CID 129262467
2,5-Bis(4-methylphenyl)-1,3,4-oxadiazole;4,7-dimethyl-2,1,3-benzothiadiazole;ethane;phenazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline
CID 157232935
CID 157454110
CID 157454110
2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 157634725
2-Phenyl-5-[4-(10-pyrazin-2-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyridazin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyridazin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyridin-2-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyrimidin-2-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-pyrimidin-5-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-phenyl-5-[4-(10-quinolin-8-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole
CID 157858861
2,5-Bis(4-methylphenyl)-1,3,4-oxadiazole;ethane;methane;2-methyl-5-(4-methylphenyl)-1,3,4-oxadiazole;2-methyl-5-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole;phenazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline
CID 158336103
2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;bis(2,3-dihydroquinoxaline);ethane;bis((3Z)-hexa-1,3,5-triene);2-methyl-5-(4-methylphenyl)-1,3,4-oxadiazole;2-methyl-5-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline
CID 158477968
2-Benzyl-5-propan-2-yl-1,3,4-oxadiazole;5-ethenyl-2-propan-2-ylpyrimidine;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;bis(5-methyl-2-(4-propan-2-ylphenyl)pyridine);bis(5-methyl-2-propan-2-ylpyrimidine);2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine
CID 158583432
Nonapotassium;2,5-diphenyl-1,3,4-oxadiazole;ethane;hydride;1-methylnaphthalene;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;toluene
CID 158696343

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine?
The IUPAC name of 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine (CID 157321788) is 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine.
What is the SMILES notation for 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine?
The canonical SMILES for 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine is [H]/N=C(\C)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1.[H]/N=C(\C)c1ccc(-n2ccc(-c3c(N)ncc4ccccc34)n2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3c(N)ncc4ccccc34)cc2)cc1.[H]/N=C(\N)c1ccc(-c2cnc(-c3c(N)ncc4ccccc34)nc2)cc1.[H]/N=C(\N)c1ccc(-c2ncc(-c3c(N)ncc4ccccc34)cn2)cc1.[H]/N=C(\N)c1ccc(NC(=O)Nc2c(N)ncc3ccccc23)cc1.
What is the InChIKey of 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine?
The InChIKey is BEGDYLWTBDQNJV-YYYIHGMBSA-N. The full InChI is InChI=1S/C22H18N4.2C20H16N6.C20H17N5.C19H15N5O.C17H16N6O/c23-21(24)17-11-7-15(8-12-17)14-5-9-16(10-6-14)20-19-4-2-1-3-18(19)13-26-22(20)25;21-18(22)12-5-7-13(8-6-12)20-25-10-15(11-26-20)17-16-4-2-1-3-14(16)9-24-19(17)23;21-18(22)13-7-5-12(6-8-13)15-10-25-20(26-11-15)17-16-4-2-1-3-14(16)9-24-19(17)23;1-13(21)14-6-8-16(9-7-14)25-11-10-18(24-25)19-17-5-3-2-4-15(17)12-23-20(19)22;1-11(20)12-6-8-13(9-7-12)18-23-24-19(25-18)16-15-5-3-2-4-14(15)10-22-17(16)21;18-15(19)10-5-7-12(8-6-10)22-17(24)23-14-13-4-2-1-3-11(13)9-21-16(14)20/h1-13H,(H3,23,24)(H2,25,26);2*1-11H,(H3,21,22)(H2,23,24);2-12,21H,1H3,(H2,22,23);2-10,20H,1H3,(H2,21,22);1-9H,(H3,18,19)(H2,20,21)(H2,22,23,24)/b;;;21-13+;20-11+;.
What are the key properties of 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine?
1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine has a molecular weight of 1996.30 g/mol, XLogP of 21.61, 18 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoisoquinolin-4-yl)-3-(4-carbamimidoylphenyl)urea;4-[4-(3-aminoisoquinolin-4-yl)phenyl]benzenecarboximidamide;4-[2-(3-aminoisoquinolin-4-yl)pyrimidin-5-yl]benzenecarboximidamide;4-[5-(3-aminoisoquinolin-4-yl)pyrimidin-2-yl]benzenecarboximidamide;4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine;4-[1-(4-ethanimidoylphenyl)pyrazol-3-yl]isoquinolin-3-amine is sourced from PubChem (CID 157321788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).