N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole

C85H71F3N14O3 — CID 158210941

About N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole

N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole (PubChem CID 158210941) has the molecular formula C85H71F3N14O3 and a molecular weight of 1393.59 g/mol. Its IUPAC name is N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole
• PubChem CID: 158210941
• Molecular Formula: C85H71F3N14O3
• Molecular Weight: 1393.59 g/mol
• Exact Mass: 1392.58
• IUPAC Name: N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole
• SMILES: Cc1cc(Cc2noc3c(C#Cc4cnc5ccccn45)c(C)ccc23)cc(CN2CCCCC2)c1.Cc1ccc2c(Cc3cccc(N(C)C)c3)noc2c1C#Cc1cnn2cccnc12.Cc1ccn(-c2cc(Cc3noc4c(C#Cc5cnc6cnccn56)c(C)ccc34)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H30N4O.C29H20F3N5O.C25H21N5O/c1-22-16-24(18-25(17-22)21-34-13-5-3-6-14-34)19-29-28-11-9-23(2)27(31(28)36-33-29)12-10-26-20-32-30-8-4-7-15-35(26)30;1-18-7-9-36(17-18)23-12-20(11-21(14-23)29(30,31)32)13-26-25-5-3-19(2)24(28(25)38-35-26)6-4-22-15-34-27-16-33-8-10-37(22)27;1-17-8-10-22-23(15-18-6-4-7-20(14-18)29(2)3)28-31-24(22)21(17)11-9-19-16-27-30-13-5-12-26-25(19)30/h4,7-9,11,15-18,20H,3,5-6,13-14,19,21H2,1-2H3;3,5,7-12,14-17H,13H2,1-2H3;4-8,10,12-14,16H,15H2,1-3H3
• InChIKey: GCBLZYLVUXIFBL-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 167.18 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.59
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole?

The IUPAC name of N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole (CID 158210941) is N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole.

What is the SMILES notation for N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole?

The canonical SMILES for N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole is Cc1cc(Cc2noc3c(C#Cc4cnc5ccccn45)c(C)ccc23)cc(CN2CCCCC2)c1.Cc1ccc2c(Cc3cccc(N(C)C)c3)noc2c1C#Cc1cnn2cccnc12.Cc1ccn(-c2cc(Cc3noc4c(C#Cc5cnc6cnccn56)c(C)ccc34)cc(C(F)(F)F)c2)c1.

What is the InChIKey of N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole?

The InChIKey is GCBLZYLVUXIFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O.C29H20F3N5O.C25H21N5O/c1-22-16-24(18-25(17-22)21-34-13-5-3-6-14-34)19-29-28-11-9-23(2)27(31(28)36-33-29)12-10-26-20-32-30-8-4-7-15-35(26)30;1-18-7-9-36(17-18)23-12-20(11-21(14-23)29(30,31)32)13-26-25-5-3-19(2)24(28(25)38-35-26)6-4-22-15-34-27-16-33-8-10-37(22)27;1-17-8-10-22-23(15-18-6-4-7-20(14-18)29(2)3)28-31-24(22)21(17)11-9-19-16-27-30-13-5-12-26-25(19)30/h4,7-9,11,15-18,20H,3,5-6,13-14,19,21H2,1-2H3;3,5,7-12,14-17H,13H2,1-2H3;4-8,10,12-14,16H,15H2,1-3H3.

What are the key properties of N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole?

N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole has a molecular weight of 1393.59 g/mol, XLogP of 16.59, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 158210941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).