4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C60H57ClF6N14O2 — CID 161191426

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)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#Cc1nc(N)nc2c1ncn2C.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H28ClF3N6O.C29H29F3N8O/c1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41;1-18-4-5-20(14-19(18)7-9-24-25-26(37-28(33)36-24)39(3)17-34-25)27(41)35-22-8-6-21(23(15-22)29(30,31)32)16-40-12-10-38(2)11-13-40/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);4-6,8,14-15,17H,10-13,16H2,1-3H3,(H,35,41)(H2,33,36,37)
InChIKeyUTTRWYKINAEWGY-UHFFFAOYSA-N
MW1155.65 g/mol
LogP9.26
Rot. Bonds8

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 161191426) has the molecular formula C60H57ClF6N14O2 and a molecular weight of 1155.65 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID161191426
Molecular FormulaC60H57ClF6N14O2
Molecular Weight1155.65 g/mol
Exact Mass1154.44
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)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#Cc1nc(N)nc2c1ncn2C.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H28ClF3N6O.C29H29F3N8O/c1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41;1-18-4-5-20(14-19(18)7-9-24-25-26(37-28(33)36-24)39(3)17-34-25)27(41)35-22-8-6-21(23(15-22)29(30,31)32)16-40-12-10-38(2)11-13-40/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);4-6,8,14-15,17H,10-13,16H2,1-3H3,(H,35,41)(H2,33,36,37)
InChIKeyUTTRWYKINAEWGY-UHFFFAOYSA-N
XLogP9.26
TPSA192.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.65
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

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CID 155517474
N-[4-[[2-[(dimethylamino)methyl]imidazol-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide
CID 57775101
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
CID 58327789
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
CID 58327833
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CID 58945621
N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
CID 69179145
3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 87616950
2-Chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide
CID 89455013
2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 123177889
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
4-chloro-2-fluoro-5-[4-[2-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-3-phenylquinoxalin-6-yl]pyrimidin-2-yl]-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 123459022
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 134264275

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 161191426) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)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#Cc1nc(N)nc2c1ncn2C.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UTTRWYKINAEWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O.C29H29F3N8O/c1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41;1-18-4-5-20(14-19(18)7-9-24-25-26(37-28(33)36-24)39(3)17-34-25)27(41)35-22-8-6-21(23(15-22)29(30,31)32)16-40-12-10-38(2)11-13-40/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);4-6,8,14-15,17H,10-13,16H2,1-3H3,(H,35,41)(H2,33,36,37).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1155.65 g/mol, XLogP of 9.26, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-9-methylpurin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 161191426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).