6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid

C48H42BBrF6N10O8 — CID 167685256

IUPAC6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid
SMILESCNC(=O)c1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(-n2c(=O)c(Br)cc3cnc(NCC(F)(F)F)nc32)cc1
InChIInChI=1S/C24H20F3N5O3.C16H12BrF3N4O2.C8H10BNO3/c1-28-21(33)15-5-3-14(4-6-15)19-11-16-12-29-23(30-13-24(25,26)27)31-20(16)32(22(19)34)17-7-9-18(35-2)10-8-17;1-26-11-4-2-10(3-5-11)24-13-9(6-12(17)14(24)25)7-21-15(23-13)22-8-16(18,19)20;1-10-8(11)6-2-4-7(5-3-6)9(12)13/h3-12H,13H2,1-2H3,(H,28,33)(H,29,30,31);2-7H,8H2,1H3,(H,21,22,23);2-5,12-13H,1H3,(H,10,11)
InChIKeyWCURBYAOOWNXBR-UHFFFAOYSA-N
MW1091.63 g/mol
LogP6.04
Rot. Bonds12

About 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid

6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid (PubChem CID 167685256) has the molecular formula C48H42BBrF6N10O8 and a molecular weight of 1091.63 g/mol. Its IUPAC name is 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid
PubChem CID167685256
Molecular FormulaC48H42BBrF6N10O8
Molecular Weight1091.63 g/mol
Exact Mass1090.24
IUPAC Name6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid
SMILESCNC(=O)c1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(-n2c(=O)c(Br)cc3cnc(NCC(F)(F)F)nc32)cc1
InChIInChI=1S/C24H20F3N5O3.C16H12BrF3N4O2.C8H10BNO3/c1-28-21(33)15-5-3-14(4-6-15)19-11-16-12-29-23(30-13-24(25,26)27)31-20(16)32(22(19)34)17-7-9-18(35-2)10-8-17;1-26-11-4-2-10(3-5-11)24-13-9(6-12(17)14(24)25)7-21-15(23-13)22-8-16(18,19)20;1-10-8(11)6-2-4-7(5-3-6)9(12)13/h3-12H,13H2,1-2H3,(H,28,33)(H,29,30,31);2-7H,8H2,1H3,(H,21,22,23);2-5,12-13H,1H3,(H,10,11)
InChIKeyWCURBYAOOWNXBR-UHFFFAOYSA-N
XLogP6.04
TPSA236.74 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.63
LogP ≤ 56.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid with MolForge

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Related Compounds

2-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134796960
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide
CID 134798542
4-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799604
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-3-methylbenzamide
CID 145962501
US9670214, Table 16.22
CID 42635091
US9670214, Table 16.23
CID 42635274
N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 122190820
3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
CID 122190828
[4-(2-Fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
CID 122190830
(2-Fluorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134796048
[4-[4-(4-Methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134796551
(4-Fluorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134800150

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid?
The IUPAC name of 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid (CID 167685256) is 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid is CNC(=O)c1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(-n2c(=O)c(Br)cc3cnc(NCC(F)(F)F)nc32)cc1.
What is the InChIKey of 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid?
The InChIKey is WCURBYAOOWNXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3.C16H12BrF3N4O2.C8H10BNO3/c1-28-21(33)15-5-3-14(4-6-15)19-11-16-12-29-23(30-13-24(25,26)27)31-20(16)32(22(19)34)17-7-9-18(35-2)10-8-17;1-26-11-4-2-10(3-5-11)24-13-9(6-12(17)14(24)25)7-21-15(23-13)22-8-16(18,19)20;1-10-8(11)6-2-4-7(5-3-6)9(12)13/h3-12H,13H2,1-2H3,(H,28,33)(H,29,30,31);2-7H,8H2,1H3,(H,21,22,23);2-5,12-13H,1H3,(H,10,11).
What are the key properties of 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid?
6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid has a molecular weight of 1091.63 g/mol, XLogP of 6.04, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 167685256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).