2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)

C84H85ClF9N21O3 — CID 157245520

About 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)

2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine) (PubChem CID 157245520) has the molecular formula C84H85ClF9N21O3 and a molecular weight of 1643.18 g/mol. Its IUPAC name is 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine).

Molecular Properties

• Compound Name: 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)
• PubChem CID: 157245520
• Molecular Formula: C84H85ClF9N21O3
• Molecular Weight: 1643.18 g/mol
• Exact Mass: 1641.67
• IUPAC Name: 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)
• SMILES: COc1cc(N2CCN(C)CC2)ccc1N.COc1cc(N2CCN(C)CC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1.COc1cc(N2CCN(C)CC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1.FC(F)(F)c1cnc(Cl)cc1Nc1ccccc1-c1ncccn1
• InChI: InChI=1S/2C28H28F3N7O.C16H10ClF3N4.C12H19N3O/c2*1-37-12-14-38(15-13-37)19-8-9-23(25(16-19)39-2)36-26-17-24(21(18-34-26)28(29,30)31)35-22-7-4-3-6-20(22)27-32-10-5-11-33-27;17-14-8-13(11(9-23-14)16(18,19)20)24-12-5-2-1-4-10(12)15-21-6-3-7-22-15;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2/h2*3-11,16-18H,12-15H2,1-2H3,(H2,34,35,36);1-9H,(H,23,24);3-4,9H,5-8,13H2,1-2H3
• InChIKey: AVSDMVHEJQXVBH-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 249.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.18
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)?

The IUPAC name of 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine) (CID 157245520) is 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine).

What is the SMILES notation for 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)?

The canonical SMILES for 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine) is COc1cc(N2CCN(C)CC2)ccc1N.COc1cc(N2CCN(C)CC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1.COc1cc(N2CCN(C)CC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1.FC(F)(F)c1cnc(Cl)cc1Nc1ccccc1-c1ncccn1.

What is the InChIKey of 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)?

The InChIKey is AVSDMVHEJQXVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28F3N7O.C16H10ClF3N4.C12H19N3O/c2*1-37-12-14-38(15-13-37)19-8-9-23(25(16-19)39-2)36-26-17-24(21(18-34-26)28(29,30)31)35-22-7-4-3-6-20(22)27-32-10-5-11-33-27;17-14-8-13(11(9-23-14)16(18,19)20)24-12-5-2-1-4-10(12)15-21-6-3-7-22-15;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2/h2*3-11,16-18H,12-15H2,1-2H3,(H2,34,35,36);1-9H,(H,23,24);3-4,9H,5-8,13H2,1-2H3.

What are the key properties of 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine)?

2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine) has a molecular weight of 1643.18 g/mol, XLogP of 17.59, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine) is sourced from PubChem (CID 157245520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).