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

C58H55ClN14O2S2 — CID 123413834

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

2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123413834) has the molecular formula C58H55ClN14O2S2 and a molecular weight of 1079.76 g/mol. Its IUPAC name is 2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123413834
• Molecular Formula: C58H55ClN14O2S2
• Molecular Weight: 1079.76 g/mol
• Exact Mass: 1078.38
• IUPAC Name: 2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cncs3)cc2)cc2cnc(Nc3ccc(N4CCN(Cc5ncc(-c6ccc(-c7cc8cnc(Nc9ccc(N%10CCN(C)CC%10)cc9)nc8n(CC)c7=O)c(Cl)c6)s5)CC4)cc3)nc21
• InChI: InChI=1S/C58H55ClN14O2S2/c1-4-72-53-40(28-47(55(72)74)37-6-8-38(9-7-37)50-33-60-36-76-50)31-62-57(66-53)64-43-13-17-45(18-14-43)71-26-22-69(23-27-71)35-52-61-34-51(77-52)39-10-19-46(49(59)30-39)48-29-41-32-63-58(67-54(41)73(5-2)56(48)75)65-42-11-15-44(16-12-42)70-24-20-68(3)21-25-70/h6-19,28-34,36H,4-5,20-27,35H2,1-3H3,(H,62,64,66)(H,63,65,67)
• InChIKey: WTFKYBDXLHOGKG-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 158.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.76
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 123413834) is 2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncs3)cc2)cc2cnc(Nc3ccc(N4CCN(Cc5ncc(-c6ccc(-c7cc8cnc(Nc9ccc(N%10CCN(C)CC%10)cc9)nc8n(CC)c7=O)c(Cl)c6)s5)CC4)cc3)nc21.

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

The InChIKey is WTFKYBDXLHOGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55ClN14O2S2/c1-4-72-53-40(28-47(55(72)74)37-6-8-38(9-7-37)50-33-60-36-76-50)31-62-57(66-53)64-43-13-17-45(18-14-43)71-26-22-69(23-27-71)35-52-61-34-51(77-52)39-10-19-46(49(59)30-39)48-29-41-32-63-58(67-54(41)73(5-2)56(48)75)65-42-11-15-44(16-12-42)70-24-20-68(3)21-25-70/h6-19,28-34,36H,4-5,20-27,35H2,1-3H3,(H,62,64,66)(H,63,65,67).

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

2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1079.76 g/mol, XLogP of 10.73, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]anilino]-8-ethyl-6-[4-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123413834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).