1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine

C100H118FN27O5 — CID 158731002

About 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine

1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine (PubChem CID 158731002) has the molecular formula C100H118FN27O5 and a molecular weight of 1797.23 g/mol. Its IUPAC name is 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine
• PubChem CID: 158731002
• Molecular Formula: C100H118FN27O5
• Molecular Weight: 1797.23 g/mol
• Exact Mass: 1795.98
• IUPAC Name: 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine
• SMILES: COc1cc2c(-c3cnn4cc(N5CCC(N(C)CCN(C)C)CC5)cnc34)ccnc2cc1C.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1C.COc1cc2c(-c3cnn4cc(N5CCNCC5=O)cnc34)ccnc2cc1F.Cc1cc(-c2cnn3cc(N4CCC(N(C)CCN(C)C)CC4)cnc23)c2ccccc2n1
• InChI: InChI=1S/C27H33N7O2.C27H35N7O.C26H33N7.C20H17FN6O2/c1-19-14-25-23(15-26(19)36-3)22(6-9-34(25)35)24-17-29-33-18-21(16-28-27(24)33)31-7-4-20(5-8-31)32-12-10-30(2)11-13-32;1-19-14-25-23(15-26(19)35-5)22(6-9-28-25)24-17-30-34-18-21(16-29-27(24)34)33-10-7-20(8-11-33)32(4)13-12-31(2)3;1-19-15-23(22-7-5-6-8-25(22)29-19)24-17-28-33-18-21(16-27-26(24)33)32-11-9-20(10-12-32)31(4)14-13-30(2)3;1-29-18-6-14-13(2-3-23-17(14)7-16(18)21)15-9-25-27-11-12(8-24-20(15)27)26-5-4-22-10-19(26)28/h6,9,14-18,20H,4-5,7-8,10-13H2,1-3H3;6,9,14-18,20H,7-8,10-13H2,1-5H3;5-8,15-18,20H,9-14H2,1-4H3;2-3,6-9,11,22H,4-5,10H2,1H3
• InChIKey: ILCGSPZXZUZHGW-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 275.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.23
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine?

The IUPAC name of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine (CID 158731002) is 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine.

What is the SMILES notation for 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine?

The canonical SMILES for 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine is COc1cc2c(-c3cnn4cc(N5CCC(N(C)CCN(C)C)CC5)cnc34)ccnc2cc1C.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1C.COc1cc2c(-c3cnn4cc(N5CCNCC5=O)cnc34)ccnc2cc1F.Cc1cc(-c2cnn3cc(N4CCC(N(C)CCN(C)C)CC4)cnc23)c2ccccc2n1.

What is the InChIKey of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine?

The InChIKey is ILCGSPZXZUZHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2.C27H35N7O.C26H33N7.C20H17FN6O2/c1-19-14-25-23(15-26(19)36-3)22(6-9-34(25)35)24-17-29-33-18-21(16-28-27(24)33)31-7-4-20(5-8-31)32-12-10-30(2)11-13-32;1-19-14-25-23(15-26(19)35-5)22(6-9-28-25)24-17-30-34-18-21(16-29-27(24)34)33-10-7-20(8-11-33)32(4)13-12-31(2)3;1-19-15-23(22-7-5-6-8-25(22)29-19)24-17-28-33-18-21(16-27-26(24)33)32-11-9-20(10-12-32)31(4)14-13-30(2)3;1-29-18-6-14-13(2-3-23-17(14)7-16(18)21)15-9-25-27-11-12(8-24-20(15)27)26-5-4-22-10-19(26)28/h6,9,14-18,20H,4-5,7-8,10-13H2,1-3H3;6,9,14-18,20H,7-8,10-13H2,1-5H3;5-8,15-18,20H,9-14H2,1-4H3;2-3,6-9,11,22H,4-5,10H2,1H3.

What are the key properties of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine?

1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine has a molecular weight of 1797.23 g/mol, XLogP of 12.18, 20 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-2-one;6-methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium;N'-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;N,N,N'-trimethyl-N'-[1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 158731002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).