3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide

C95H93F6N15O4 — CID 158877128

IUPAC3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)nc(C)c2ccccc12.Cc1ccc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1
InChIInChI=1S/2C33H32F3N5O.C29H29N5O2/c1-21-4-6-25-19-38-31(37)28(29(25)16-21)11-9-23-17-24(7-5-22(23)2)32(42)39-27-10-8-26(30(18-27)33(34,35)36)20-41-14-12-40(3)13-15-41;1-21-8-9-24(18-23(21)11-13-29-28-7-5-4-6-27(28)22(2)38-31(29)37)32(42)39-26-12-10-25(30(19-26)33(34,35)36)20-41-16-14-40(3)15-17-41;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27/h4-8,10,16-19H,12-15,20H2,1-3H3,(H2,37,38)(H,39,42);4-10,12,18-19H,14-17,20H2,1-3H3,(H2,37,38)(H,39,42);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyJCOQGXTWWCKQAA-UHFFFAOYSA-N
MW1622.88 g/mol
LogP15.49
Rot. Bonds15

About 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide

3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide (PubChem CID 158877128) has the molecular formula C95H93F6N15O4 and a molecular weight of 1622.88 g/mol. Its IUPAC name is 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide
PubChem CID158877128
Molecular FormulaC95H93F6N15O4
Molecular Weight1622.88 g/mol
Exact Mass1621.74
IUPAC Name3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)nc(C)c2ccccc12.Cc1ccc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1
InChIInChI=1S/2C33H32F3N5O.C29H29N5O2/c1-21-4-6-25-19-38-31(37)28(29(25)16-21)11-9-23-17-24(7-5-22(23)2)32(42)39-27-10-8-26(30(18-27)33(34,35)36)20-41-14-12-40(3)13-15-41;1-21-8-9-24(18-23(21)11-13-29-28-7-5-4-6-27(28)22(2)38-31(29)37)32(42)39-26-12-10-25(30(19-26)33(34,35)36)20-41-16-14-40(3)15-17-41;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27/h4-8,10,16-19H,12-15,20H2,1-3H3,(H2,37,38)(H,39,42);4-10,12,18-19H,14-17,20H2,1-3H3,(H2,37,38)(H,39,42);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyJCOQGXTWWCKQAA-UHFFFAOYSA-N
XLogP15.49
TPSA242.35 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001622.88
LogP ≤ 515.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide with MolForge

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Related Compounds

4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
CID 58829891
4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide
CID 58830101
[4-[6-Amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]pyridin-3-yl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886424
N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
CID 90936133
4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 123346866
N-[2-[4-[4-[4-(hydrazinecarbonyl)-7-[2-[2-[4-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]phenyl]-1,6-naphthyridine-4-carbonyl]hydrazinyl]-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]propanamide
CID 123683537
N-[3-[4-methoxy-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 156806533
2-amino-3-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830358
2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830502
2-amino-3-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830807
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2,4-difluorophenyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-ethyl-N-methylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 157241863
N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 157243336

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide (CID 158877128) is 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)nc(C)c2ccccc12.Cc1ccc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1.
What is the InChIKey of 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
The InChIKey is JCOQGXTWWCKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H32F3N5O.C29H29N5O2/c1-21-4-6-25-19-38-31(37)28(29(25)16-21)11-9-23-17-24(7-5-22(23)2)32(42)39-27-10-8-26(30(18-27)33(34,35)36)20-41-14-12-40(3)13-15-41;1-21-8-9-24(18-23(21)11-13-29-28-7-5-4-6-27(28)22(2)38-31(29)37)32(42)39-26-12-10-25(30(19-26)33(34,35)36)20-41-16-14-40(3)15-17-41;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27/h4-8,10,16-19H,12-15,20H2,1-3H3,(H2,37,38)(H,39,42);4-10,12,18-19H,14-17,20H2,1-3H3,(H2,37,38)(H,39,42);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35).
What are the key properties of 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide has a molecular weight of 1622.88 g/mol, XLogP of 15.49, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 158877128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).