2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one

C68H65ClN12O2S — CID 123153932

About 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one

2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123153932) has the molecular formula C68H65ClN12O2S and a molecular weight of 1149.87 g/mol. Its IUPAC name is 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123153932
• Molecular Formula: C68H65ClN12O2S
• Molecular Weight: 1149.87 g/mol
• Exact Mass: 1148.48
• IUPAC Name: 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3ccsc3)cc2)cc2cnc(Nc3ccc(N4CCN(CCCc5cccc6c(-c7ccc(-c8cc9cnc(Nc%10ccc(N%11CCN(C)CC%11)cc%10)nc9n(CC)c8=O)c(Cl)c7)cccc56)CC4)cc3)nc21
• InChI: InChI=1S/C68H65ClN12O2S/c1-4-80-63-50(39-60(65(80)82)47-16-14-45(15-17-47)49-28-38-84-44-49)42-70-67(74-63)72-53-21-25-55(26-22-53)79-36-32-77(33-37-79)29-8-10-46-9-6-13-58-56(46)11-7-12-57(58)48-18-27-59(62(69)41-48)61-40-51-43-71-68(75-64(51)81(5-2)66(61)83)73-52-19-23-54(24-20-52)78-34-30-76(3)31-35-78/h6-7,9,11-28,38-44H,4-5,8,10,29-37H2,1-3H3,(H,70,72,74)(H,71,73,75)
• InChIKey: WUVDTSIKVMWCCF-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 132.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.87
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one (CID 123153932) is 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccsc3)cc2)cc2cnc(Nc3ccc(N4CCN(CCCc5cccc6c(-c7ccc(-c8cc9cnc(Nc%10ccc(N%11CCN(C)CC%11)cc%10)nc9n(CC)c8=O)c(Cl)c7)cccc56)CC4)cc3)nc21.

What is the InChIKey of 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is WUVDTSIKVMWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65ClN12O2S/c1-4-80-63-50(39-60(65(80)82)47-16-14-45(15-17-47)49-28-38-84-44-49)42-70-67(74-63)72-53-21-25-55(26-22-53)79-36-32-77(33-37-79)29-8-10-46-9-6-13-58-56(46)11-7-12-57(58)48-18-27-59(62(69)41-48)61-40-51-43-71-68(75-64(51)81(5-2)66(61)83)73-52-19-23-54(24-20-52)78-34-30-76(3)31-35-78/h6-7,9,11-28,38-44H,4-5,8,10,29-37H2,1-3H3,(H,70,72,74)(H,71,73,75).

What are the key properties of 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1149.87 g/mol, XLogP of 13.47, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]naphthalen-1-yl]propyl]piperazin-1-yl]anilino]-8-ethyl-6-(4-thiophen-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123153932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).