3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C86H80F6N18O5S — CID 162183809

IUPAC3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=NO)nc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N=C(N)N)c2ccccc12.Cc1cnc(NC(=O)c2ccc(C)c(C#Cc3cncc4c(NC(N)=O)cccc34)c2)s1
InChIInChI=1S/C33H32F3N7O.C29H29F3N6O2.C24H19N5O2S/c1-21-7-8-23(17-22(21)9-10-24-19-39-30(41-32(37)38)28-6-4-3-5-27(24)28)31(44)40-26-12-11-25(29(18-26)33(34,35)36)20-43-15-13-42(2)14-16-43;1-19-3-6-22(15-21(19)7-4-20-5-10-26(34-17-20)27(33)36-40)28(39)35-24-9-8-23(25(16-24)29(30,31)32)18-38-13-11-37(2)12-14-38;1-14-6-7-17(22(30)29-24-27-11-15(2)32-24)10-16(14)8-9-18-12-26-13-20-19(18)4-3-5-21(20)28-23(25)31/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H,40,44)(H4,37,38,39,41);3,5-6,8-10,15-17,40H,11-14,18H2,1-2H3,(H2,33,36)(H,35,39);3-7,10-13H,1-2H3,(H3,25,28,31)(H,27,29,30)
InChIKeyZPJWXUHHBROZFX-UHFFFAOYSA-N
MW1591.76 g/mol
LogP13.22
Rot. Bonds13

About 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 162183809) has the molecular formula C86H80F6N18O5S and a molecular weight of 1591.76 g/mol. Its IUPAC name is 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID162183809
Molecular FormulaC86H80F6N18O5S
Molecular Weight1591.76 g/mol
Exact Mass1590.62
IUPAC Name3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=NO)nc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N=C(N)N)c2ccccc12.Cc1cnc(NC(=O)c2ccc(C)c(C#Cc3cncc4c(NC(N)=O)cccc34)c2)s1
InChIInChI=1S/C33H32F3N7O.C29H29F3N6O2.C24H19N5O2S/c1-21-7-8-23(17-22(21)9-10-24-19-39-30(41-32(37)38)28-6-4-3-5-27(24)28)31(44)40-26-12-11-25(29(18-26)33(34,35)36)20-43-15-13-42(2)14-16-43;1-19-3-6-22(15-21(19)7-4-20-5-10-26(34-17-20)27(33)36-40)28(39)35-24-9-8-23(25(16-24)29(30,31)32)18-38-13-11-37(2)12-14-38;1-14-6-7-17(22(30)29-24-27-11-15(2)32-24)10-16(14)8-9-18-12-26-13-20-19(18)4-3-5-21(20)28-23(25)31/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H,40,44)(H4,37,38,39,41);3,5-6,8-10,15-17,40H,11-14,18H2,1-2H3,(H2,33,36)(H,35,39);3-7,10-13H,1-2H3,(H3,25,28,31)(H,27,29,30)
InChIKeyZPJWXUHHBROZFX-UHFFFAOYSA-N
XLogP13.22
TPSA329.95 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.76
LogP ≤ 513.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 87791351
4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 123397507
N-[2-[4-[(2-ethyl-3,5-dimethylphenyl)carbamoyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-b]pyrazin-1-yl]ethyl]-N,4-dimethyl-2-[[1-[2-[2-[[1-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-b]pyrazine-4-carbonyl]amino]-1,3-thiazol-5-yl]ethyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-b]pyrazine-4-carbonyl]amino]-1,3-thiazole-5-carboxamide
CID 123769635
3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
CID 157169596
8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 158969635
N'-hydroxy-5-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]pyridine-2-carboximidamide;2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine;[4-[2-[2-methyl-5-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]phenyl]ethynyl]isoquinolin-8-yl]urea
CID 159047191
3-[2-(3-amino-6,8-dimethylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-2,7-naphthyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 159657487
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
8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide
CID 90727449
8-[4-[(dimethylamino)methyl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide;8-[4-[(dimethylamino)methyl]phenyl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide;ethane
CID 144049423
8-(2,6-difluorophenyl)-N-pyridin-3-ylquinoline-2-carboxamide;ethane;N-pyridin-3-yl-8-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-2-carboxamide;8-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 144049454
2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 157422815

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 162183809) is 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=NO)nc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N=C(N)N)c2ccccc12.Cc1cnc(NC(=O)c2ccc(C)c(C#Cc3cncc4c(NC(N)=O)cccc34)c2)s1.
What is the InChIKey of 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZPJWXUHHBROZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O.C29H29F3N6O2.C24H19N5O2S/c1-21-7-8-23(17-22(21)9-10-24-19-39-30(41-32(37)38)28-6-4-3-5-27(24)28)31(44)40-26-12-11-25(29(18-26)33(34,35)36)20-43-15-13-42(2)14-16-43;1-19-3-6-22(15-21(19)7-4-20-5-10-26(34-17-20)27(33)36-40)28(39)35-24-9-8-23(25(16-24)29(30,31)32)18-38-13-11-37(2)12-14-38;1-14-6-7-17(22(30)29-24-27-11-15(2)32-24)10-16(14)8-9-18-12-26-13-20-19(18)4-3-5-21(20)28-23(25)31/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H,40,44)(H4,37,38,39,41);3,5-6,8-10,15-17,40H,11-14,18H2,1-2H3,(H2,33,36)(H,35,39);3-7,10-13H,1-2H3,(H3,25,28,31)(H,27,29,30).
What are the key properties of 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1591.76 g/mol, XLogP of 13.22, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;3-[2-[1-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162183809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).