3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane

C43H47ClFN13O — CID 168978591

About 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane

3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane (PubChem CID 168978591) has the molecular formula C43H47ClFN13O and a molecular weight of 816.39 g/mol. Its IUPAC name is 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane.

Molecular Properties

• Compound Name: 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane
• PubChem CID: 168978591
• Molecular Formula: C43H47ClFN13O
• Molecular Weight: 816.39 g/mol
• Exact Mass: 815.37
• IUPAC Name: 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane
• SMILES: C/N=C/c1cc(-c2ncc3cc(N4CCNC(C5CN(c6cnc7nc(-c8cc(F)c9nn(C)cc9c8)cc(Cl)c7c6)CC(C)N5)C4)cnc3n2)c(O)c(C)c1N.CC
• InChI: InChI=1S/C41H41ClFN13O.C2H6/c1-21-17-56(28-11-29-31(42)12-33(51-40(29)49-16-28)23-7-26-18-54(4)53-37(26)32(43)10-23)20-35(50-21)34-19-55(6-5-46-34)27-8-25-14-47-41(52-39(25)48-15-27)30-9-24(13-45-3)36(44)22(2)38(30)57;1-2/h7-16,18,21,34-35,46,50,57H,5-6,17,19-20,44H2,1-4H3;1-2H3/b45-13+
• InChIKey: OACGPUBBNZKHCK-NBEMJQLPSA-N
• XLogP: 6.30
• TPSA: 171.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.39
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane?

The IUPAC name of 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane (CID 168978591) is 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane.

What is the SMILES notation for 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane?

The canonical SMILES for 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane is C/N=C/c1cc(-c2ncc3cc(N4CCNC(C5CN(c6cnc7nc(-c8cc(F)c9nn(C)cc9c8)cc(Cl)c7c6)CC(C)N5)C4)cnc3n2)c(O)c(C)c1N.CC.

What is the InChIKey of 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane?

The InChIKey is OACGPUBBNZKHCK-NBEMJQLPSA-N. The full InChI is InChI=1S/C41H41ClFN13O.C2H6/c1-21-17-56(28-11-29-31(42)12-33(51-40(29)49-16-28)23-7-26-18-54(4)53-37(26)32(43)10-23)20-35(50-21)34-19-55(6-5-46-34)27-8-25-14-47-41(52-39(25)48-15-27)30-9-24(13-45-3)36(44)22(2)38(30)57;1-2/h7-16,18,21,34-35,46,50,57H,5-6,17,19-20,44H2,1-4H3;1-2H3/b45-13+;.

What are the key properties of 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane?

3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane has a molecular weight of 816.39 g/mol, XLogP of 6.30, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane is sourced from PubChem (CID 168978591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).