3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide

C110H114F5N19O10S — CID 159903396

About 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide

3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 159903396) has the molecular formula C110H114F5N19O10S and a molecular weight of 1989.30 g/mol. Its IUPAC name is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
• PubChem CID: 159903396
• Molecular Formula: C110H114F5N19O10S
• Molecular Weight: 1989.30 g/mol
• Exact Mass: 1987.86
• IUPAC Name: 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
• SMILES: COc1cc2nc(N)nc(C#Cc3cc(C(=O)NCCN4CCCCC4)ccc3C)c2cc1OC.COc1cc2ncnc(C#Cc3cc(C(=O)NCCN4CCCCC4)ccc3C)c2cc1OC.Cc1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1C#Cc1c(N)ncc2ccc(F)cc12.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12
• InChI: InChI=1S/C31H28F4N6O.C27H31N5O3.C27H30N4O3.C25H25FN4O3S/c1-19-20(5-8-26-27-14-24(32)6-3-21(27)16-38-29(26)36)13-23(17-37-19)30(42)39-25-7-4-22(28(15-25)31(33,34)35)18-41-11-9-40(2)10-12-41;1-18-7-8-20(26(33)29-11-14-32-12-5-4-6-13-32)15-19(18)9-10-22-21-16-24(34-2)25(35-3)17-23(21)31-27(28)30-22;1-19-7-8-21(27(32)28-11-14-31-12-5-4-6-13-31)15-20(19)9-10-23-22-16-25(33-2)26(34-3)17-24(22)30-18-29-23;1-17-2-3-19(25(31)28-8-9-30-10-12-34(32,33)13-11-30)14-18(17)5-7-22-23-15-21(26)6-4-20(23)16-29-24(22)27/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);7-8,15-17H,4-6,11-14H2,1-3H3,(H,29,33)(H2,28,30,31);7-8,15-18H,4-6,11-14H2,1-3H3,(H,28,32);2-4,6,14-16H,8-13H2,1H3,(H2,27,29)(H,28,31)
• InChIKey: NWGCZBHPGHAZCX-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 371.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1989.30
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

The IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide (CID 159903396) is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide.

What is the SMILES notation for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

The canonical SMILES for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide is COc1cc2nc(N)nc(C#Cc3cc(C(=O)NCCN4CCCCC4)ccc3C)c2cc1OC.COc1cc2ncnc(C#Cc3cc(C(=O)NCCN4CCCCC4)ccc3C)c2cc1OC.Cc1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1C#Cc1c(N)ncc2ccc(F)cc12.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12.

What is the InChIKey of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

The InChIKey is NWGCZBHPGHAZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O.C27H31N5O3.C27H30N4O3.C25H25FN4O3S/c1-19-20(5-8-26-27-14-24(32)6-3-21(27)16-38-29(26)36)13-23(17-37-19)30(42)39-25-7-4-22(28(15-25)31(33,34)35)18-41-11-9-40(2)10-12-41;1-18-7-8-20(26(33)29-11-14-32-12-5-4-6-13-32)15-19(18)9-10-22-21-16-24(34-2)25(35-3)17-23(21)31-27(28)30-22;1-19-7-8-21(27(32)28-11-14-31-12-5-4-6-13-31)15-20(19)9-10-23-22-16-25(33-2)26(34-3)17-24(22)30-18-29-23;1-17-2-3-19(25(31)28-8-9-30-10-12-34(32,33)13-11-30)14-18(17)5-7-22-23-15-21(26)6-4-20(23)16-29-24(22)27/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);7-8,15-17H,4-6,11-14H2,1-3H3,(H,29,33)(H2,28,30,31);7-8,15-18H,4-6,11-14H2,1-3H3,(H,28,32);2-4,6,14-16H,8-13H2,1H3,(H2,27,29)(H,28,31).

What are the key properties of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 1989.30 g/mol, XLogP of 13.93, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methylbenzamide;5-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 159903396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).