5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C88H83F9N22O3 — CID 158805320

IUPAC5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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#Cc1c(N)ncc2nccnc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2nc[nH]c12.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ncccc12
InChIInChI=1S/2C30H28F3N7O.C28H27F3N8O/c1-19-3-4-21(15-20(19)6-8-24-27-26(17-37-28(24)34)35-9-10-36-27)29(41)38-23-7-5-22(25(16-23)30(31,32)33)18-40-13-11-39(2)12-14-40;1-19-20(5-6-21-16-37-28(34)27-25(21)4-3-9-35-27)14-23(17-36-19)29(41)38-24-8-7-22(26(15-24)30(31,32)33)18-40-12-10-39(2)11-13-40;1-17-3-4-19(13-18(17)6-8-23-24-25(34-16-33-24)37-27(32)36-23)26(40)35-21-7-5-20(22(14-21)28(29,30)31)15-39-11-9-38(2)10-12-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,37)(H,38,41);3-4,7-9,14-17H,10-13,18H2,1-2H3,(H2,34,37)(H,38,41);3-5,7,13-14,16H,9-12,15H2,1-2H3,(H,35,40)(H3,32,33,34,36,37)
InChIKeyITZRDHNGXJCCGQ-UHFFFAOYSA-N
MW1667.76 g/mol
LogP12.33
Rot. Bonds12

About 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158805320) has the molecular formula C88H83F9N22O3 and a molecular weight of 1667.76 g/mol. Its IUPAC name is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID158805320
Molecular FormulaC88H83F9N22O3
Molecular Weight1667.76 g/mol
Exact Mass1666.69
IUPAC Name5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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#Cc1c(N)ncc2nccnc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2nc[nH]c12.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ncccc12
InChIInChI=1S/2C30H28F3N7O.C28H27F3N8O/c1-19-3-4-21(15-20(19)6-8-24-27-26(17-37-28(24)34)35-9-10-36-27)29(41)38-23-7-5-22(25(16-23)30(31,32)33)18-40-13-11-39(2)12-14-40;1-19-20(5-6-21-16-37-28(34)27-25(21)4-3-9-35-27)14-23(17-36-19)29(41)38-24-8-7-22(26(15-24)30(31,32)33)18-40-12-10-39(2)11-13-40;1-17-3-4-19(13-18(17)6-8-23-24-25(34-16-33-24)37-27(32)36-23)26(40)35-21-7-5-20(22(14-21)28(29,30)31)15-39-11-9-38(2)10-12-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,37)(H,38,41);3-4,7-9,14-17H,10-13,18H2,1-2H3,(H2,34,37)(H,38,41);3-5,7,13-14,16H,9-12,15H2,1-2H3,(H,35,40)(H3,32,33,34,36,37)
InChIKeyITZRDHNGXJCCGQ-UHFFFAOYSA-N
XLogP12.33
TPSA316.60 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001667.76
LogP ≤ 512.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
CID 49797901
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methylbenzamide
CID 49797926
(E)-N-(4-Methyl-3-(2-(6-(pyrid-3-yl-amino)-9H-purin-9-yl)vinyl)phenyl)-3-(trifluoromethyl)-benzamide
CID 44222110
4-Methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
CID 46839179
3-[2-(3H-Imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 46839180
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
CID 49797902
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-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 49797943
4-amino-2,7-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazoline-8-carboxamide
CID 53323643
4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56669908
N-(2,6-difluorophenyl)-3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide;hydrochloride
CID 56673668
N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655294

Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 158805320) is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-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#Cc1c(N)ncc2nccnc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2nc[nH]c12.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ncccc12.
What is the InChIKey of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ITZRDHNGXJCCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28F3N7O.C28H27F3N8O/c1-19-3-4-21(15-20(19)6-8-24-27-26(17-37-28(24)34)35-9-10-36-27)29(41)38-23-7-5-22(25(16-23)30(31,32)33)18-40-13-11-39(2)12-14-40;1-19-20(5-6-21-16-37-28(34)27-25(21)4-3-9-35-27)14-23(17-36-19)29(41)38-24-8-7-22(26(15-24)30(31,32)33)18-40-12-10-39(2)11-13-40;1-17-3-4-19(13-18(17)6-8-23-24-25(34-16-33-24)37-27(32)36-23)26(40)35-21-7-5-20(22(14-21)28(29,30)31)15-39-11-9-38(2)10-12-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,37)(H,38,41);3-4,7-9,14-17H,10-13,18H2,1-2H3,(H2,34,37)(H,38,41);3-5,7,13-14,16H,9-12,15H2,1-2H3,(H,35,40)(H3,32,33,34,36,37).
What are the key properties of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1667.76 g/mol, XLogP of 12.33, 12 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158805320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).