1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C123H104F12N26O9 — CID 157330747

About 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 157330747) has the molecular formula C123H104F12N26O9 and a molecular weight of 2318.33 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 157330747
• Molecular Formula: C123H104F12N26O9
• Molecular Weight: 2318.33 g/mol
• Exact Mass: 2316.83
• IUPAC Name: 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1.CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc(N)nc6)cc5c43)cc2C(F)(F)F)CC1.CCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc(N)nc6)cc5c43)cc2C(F)(F)F)CC1.O=C(NCCO)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H29F3N6O3.C31H28F3N7O2.C29H24F3N7O2.C28H23F3N6O2/c36-35(37,38)28-19-26(7-9-31(28)42-12-14-43(15-13-42)34(47)39-11-16-45)44-32(46)10-6-24-20-41-30-8-5-22(18-27(30)33(24)44)25-17-23-3-1-2-4-29(23)40-21-25;1-2-3-27(42)40-12-10-39(11-13-40)26-8-6-22(15-24(26)31(32,33)34)41-28(43)9-5-20-16-36-25-7-4-19(14-23(25)29(20)41)21-17-37-30(35)38-18-21;1-17(40)37-8-10-38(11-9-37)25-6-4-21(13-23(25)29(30,31)32)39-26(41)7-3-19-14-34-24-5-2-18(12-22(24)27(19)39)20-15-35-28(33)36-16-20;1-17(38)35-8-10-36(11-9-35)25-6-4-21(13-23(25)28(29,30)31)37-26(39)7-3-19-14-32-24-5-2-18(12-22(24)27(19)37)20-15-33-34-16-20/h1-10,17-21,45H,11-16H2,(H,39,47);4-9,14-18H,2-3,10-13H2,1H3,(H2,35,37,38);2-7,12-16H,8-11H2,1H3,(H2,33,35,36);2-7,12-16H,8-11H2,1H3,(H,33,34)
• InChIKey: BFGISHKPRBTEJB-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 411.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.33
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 157330747) is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1.CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc(N)nc6)cc5c43)cc2C(F)(F)F)CC1.CCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc(N)nc6)cc5c43)cc2C(F)(F)F)CC1.O=C(NCCO)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is BFGISHKPRBTEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O3.C31H28F3N7O2.C29H24F3N7O2.C28H23F3N6O2/c36-35(37,38)28-19-26(7-9-31(28)42-12-14-43(15-13-42)34(47)39-11-16-45)44-32(46)10-6-24-20-41-30-8-5-22(18-27(30)33(24)44)25-17-23-3-1-2-4-29(23)40-21-25;1-2-3-27(42)40-12-10-39(11-13-40)26-8-6-22(15-24(26)31(32,33)34)41-28(43)9-5-20-16-36-25-7-4-19(14-23(25)29(20)41)21-17-37-30(35)38-18-21;1-17(40)37-8-10-38(11-9-37)25-6-4-21(13-23(25)29(30,31)32)39-26(41)7-3-19-14-34-24-5-2-18(12-22(24)27(19)39)20-15-35-28(33)36-16-20;1-17(38)35-8-10-36(11-9-35)25-6-4-21(13-23(25)28(29,30)31)37-26(39)7-3-19-14-32-24-5-2-18(12-22(24)27(19)37)20-15-33-34-16-20/h1-10,17-21,45H,11-16H2,(H,39,47);4-9,14-18H,2-3,10-13H2,1H3,(H2,35,37,38);2-7,12-16H,8-11H2,1H3,(H2,33,35,36);2-7,12-16H,8-11H2,1H3,(H,33,34).

What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 2318.33 g/mol, XLogP of 19.52, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 157330747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).