4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C88H76Cl2F6N18O5 — CID 159642779

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159642779) has the molecular formula C88H76Cl2F6N18O5 and a molecular weight of 1650.59 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 159642779
• Molecular Formula: C88H76Cl2F6N18O5
• Molecular Weight: 1650.59 g/mol
• Exact Mass: 1648.55
• IUPAC Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1nc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2nc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cn2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C32H32F3N7O3.C30H29ClN6O.C26H15ClF3N5O/c1-19-5-6-21(15-20(19)8-10-24-27-26(17-37-28(24)36)39-30(44-3)31(40-27)45-4)29(43)38-23-9-7-22(25(16-23)32(33,34)35)18-42-13-11-41(2)12-14-42;1-20-3-5-23(15-22(20)7-9-26-27-16-25(31)8-6-24(27)18-34-29(26)32)30(38)35-28-10-4-21(17-33-28)19-37-13-11-36(2)12-14-37;1-14-12-33-23(25(36)35-19-6-3-16(11-31)22(10-19)26(28,29)30)8-15(14)4-7-20-21-9-18(27)5-2-17(21)13-34-24(20)32/h5-7,9,15-17H,11-14,18H2,1-4H3,(H2,36,37)(H,38,43);3-6,8,10,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,33,35,38);2-3,5-6,8-10,12-13H,1H3,(H2,32,34)(H,35,36)
• InChIKey: MQOKFODNAQSSCA-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 310.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1650.59
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-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]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 159642779) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[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 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-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]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1nc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2nc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cn2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(C#N)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]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is MQOKFODNAQSSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3.C30H29ClN6O.C26H15ClF3N5O/c1-19-5-6-21(15-20(19)8-10-24-27-26(17-37-28(24)36)39-30(44-3)31(40-27)45-4)29(43)38-23-9-7-22(25(16-23)32(33,34)35)18-42-13-11-41(2)12-14-42;1-20-3-5-23(15-22(20)7-9-26-27-16-25(31)8-6-24(27)18-34-29(26)32)30(38)35-28-10-4-21(17-33-28)19-37-13-11-36(2)12-14-37;1-14-12-33-23(25(36)35-19-6-3-16(11-31)22(10-19)26(28,29)30)8-15(14)4-7-20-21-9-18(27)5-2-17(21)13-34-24(20)32/h5-7,9,15-17H,11-14,18H2,1-4H3,(H2,36,37)(H,38,43);3-6,8,10,15-18H,11-14,19H2,1-2H3,(H2,32,34)(H,33,35,38);2-3,5-6,8-10,12-13H,1H3,(H2,32,34)(H,35,36).

What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[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 1650.59 g/mol, XLogP of 14.64, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide;3-[2-(7-amino-2,3-dimethoxypyrido[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 159642779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).