9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C104H89Cl3F3N25O4 — CID 161068907

About 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 161068907) has the molecular formula C104H89Cl3F3N25O4 and a molecular weight of 1916.38 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 161068907
• Molecular Formula: C104H89Cl3F3N25O4
• Molecular Weight: 1916.38 g/mol
• Exact Mass: 1913.65
• IUPAC Name: 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• SMILES: Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(Cl)c5)c4c3c2)cn1.Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(Cl)c5)c4c3c2)cn1.O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(N2CCNCC2)c(Cl)c1
• InChI: InChI=1S/C27H23F3N6O.C26H22ClN7O.C26H23ClN6O.C25H21ClN6O/c1-34-16-19(15-33-34)17-2-5-23-21(12-17)26-18(14-32-23)3-7-25(37)36(26)20-4-6-24(22(13-20)27(28,29)30)35-10-8-31-9-11-35;27-21-12-19(3-5-23(21)33-9-7-29-8-10-33)34-24(35)6-2-17-13-30-22-4-1-16(11-20(22)25(17)34)18-14-31-26(28)32-15-18;1-31-16-19(15-30-31)17-2-5-23-21(12-17)26-18(14-29-23)3-7-25(34)33(26)20-4-6-24(22(27)13-20)32-10-8-28-9-11-32;26-21-12-19(3-5-23(21)31-9-7-27-8-10-31)32-24(33)6-2-17-13-28-22-4-1-16(11-20(22)25(17)32)18-14-29-30-15-18/h2-7,12-16,31H,8-11H2,1H3;1-6,11-15,29H,7-10H2,(H2,28,31,32);2-7,12-16,28H,8-11H2,1H3;1-6,11-15,27H,7-10H2,(H,29,30)
• InChIKey: UEKAERPDLDRRIK-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 316.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1916.38
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 161068907) is 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(Cl)c5)c4c3c2)cn1.Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(Cl)c5)c4c3c2)cn1.O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(N2CCNCC2)c(Cl)c1.

What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is UEKAERPDLDRRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O.C26H22ClN7O.C26H23ClN6O.C25H21ClN6O/c1-34-16-19(15-33-34)17-2-5-23-21(12-17)26-18(14-32-23)3-7-25(37)36(26)20-4-6-24(22(13-20)27(28,29)30)35-10-8-31-9-11-35;27-21-12-19(3-5-23(21)33-9-7-29-8-10-33)34-24(35)6-2-17-13-30-22-4-1-16(11-20(22)25(17)34)18-14-31-26(28)32-15-18;1-31-16-19(15-30-31)17-2-5-23-21(12-17)26-18(14-29-23)3-7-25(34)33(26)20-4-6-24(22(27)13-20)32-10-8-28-9-11-32;26-21-12-19(3-5-23(21)31-9-7-27-8-10-31)32-24(33)6-2-17-13-28-22-4-1-16(11-20(22)25(17)32)18-14-29-30-15-18/h2-7,12-16,31H,8-11H2,1H3;1-6,11-15,29H,7-10H2,(H2,28,31,32);2-7,12-16,28H,8-11H2,1H3;1-6,11-15,27H,7-10H2,(H,29,30).

What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 1916.38 g/mol, XLogP of 16.00, 12 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-piperazin-1-ylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 161068907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).