9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C119H95F12N23O5 — CID 158273845

About 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 158273845) has the molecular formula C119H95F12N23O5 and a molecular weight of 2155.20 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 158273845
• Molecular Formula: C119H95F12N23O5
• Molecular Weight: 2155.20 g/mol
• Exact Mass: 2153.77
• IUPAC Name: 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• SMILES: CCC(=O)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.Cc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
• InChI: InChI=1S/C36H27F3N4O2.2C28H23F3N6O.C27H22F3N7O/c1-2-33(44)42-15-13-22(14-16-42)28-10-9-27(19-30(28)36(37,38)39)43-34(45)12-8-25-20-41-32-11-7-23(18-29(32)35(25)43)26-17-24-5-3-4-6-31(24)40-21-26;1-17-33-15-20(16-34-17)18-2-5-24-22(12-18)27-19(14-35-24)3-7-26(38)37(27)21-4-6-25(23(13-21)28(29,30)31)36-10-8-32-9-11-36;29-28(30,31)22-14-20(4-6-24(22)36-11-9-33-10-12-36)37-26(38)8-3-19-16-34-23-5-1-17(13-21(23)27(19)37)18-2-7-25(32)35-15-18;28-27(29,30)21-12-19(3-5-23(21)36-9-7-32-8-10-36)37-24(38)6-2-17-13-33-22-4-1-16(11-20(22)25(17)37)18-14-34-26(31)35-15-18/h3-13,17-21H,2,14-16H2,1H3;2-7,12-16,32H,8-11H2,1H3;1-8,13-16,33H,9-12H2,(H2,32,35);1-6,11-15,32H,7-10H2,(H2,31,34,35)
• InChIKey: GJJDWTNWGXKXQW-UHFFFAOYSA-N
• XLogP: 21.15
• TPSA: 335.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2155.20
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 158273845) is 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CCC(=O)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.Cc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.

What is the InChIKey of 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The InChIKey is GJJDWTNWGXKXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N4O2.2C28H23F3N6O.C27H22F3N7O/c1-2-33(44)42-15-13-22(14-16-42)28-10-9-27(19-30(28)36(37,38)39)43-34(45)12-8-25-20-41-32-11-7-23(18-29(32)35(25)43)26-17-24-5-3-4-6-31(24)40-21-26;1-17-33-15-20(16-34-17)18-2-5-24-22(12-18)27-19(14-35-24)3-7-26(38)37(27)21-4-6-25(23(13-21)28(29,30)31)36-10-8-32-9-11-36;29-28(30,31)22-14-20(4-6-24(22)36-11-9-33-10-12-36)37-26(38)8-3-19-16-34-23-5-1-17(13-21(23)27(19)37)18-2-7-25(32)35-15-18;28-27(29,30)21-12-19(3-5-23(21)36-9-7-32-8-10-36)37-24(38)6-2-17-13-33-22-4-1-16(11-20(22)25(17)37)18-14-34-26(31)35-15-18/h3-13,17-21H,2,14-16H2,1H3;2-7,12-16,32H,8-11H2,1H3;1-8,13-16,33H,9-12H2,(H2,32,35);1-6,11-15,32H,7-10H2,(H2,31,34,35).

What are the key properties of 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 2155.20 g/mol, XLogP of 21.15, 13 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 158273845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).