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

C62H61ClN12O3S — CID 123365107

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

6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123365107) has the molecular formula C62H61ClN12O3S and a molecular weight of 1089.77 g/mol. Its IUPAC name is 6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123365107
• Molecular Formula: C62H61ClN12O3S
• Molecular Weight: 1089.77 g/mol
• Exact Mass: 1088.44
• IUPAC Name: 6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3ccc(CCN4CCN(c5ccc(Nc6ncc7cc(-c8ccc(-c9ccco9)cc8Cl)c(=O)n(CC)c7n6)cc5)CC4)s3)cc2C)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C62H61ClN12O3S/c1-5-74-57-43(38-64-61(68-57)66-45-11-15-47(16-12-45)72-29-25-70(4)26-30-72)35-52(59(74)76)50-20-10-42(34-40(50)3)56-22-19-49(79-56)23-24-71-27-31-73(32-28-71)48-17-13-46(14-18-48)67-62-65-39-44-36-53(60(77)75(6-2)58(44)69-62)51-21-9-41(37-54(51)63)55-8-7-33-78-55/h7-22,33-39H,5-6,23-32H2,1-4H3,(H,64,66,68)(H,65,67,69)
• InChIKey: CYXQXTVFHUMHTQ-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 145.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.77
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 123365107) is 6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccc(CCN4CCN(c5ccc(Nc6ncc7cc(-c8ccc(-c9ccco9)cc8Cl)c(=O)n(CC)c7n6)cc5)CC4)s3)cc2C)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

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

The InChIKey is CYXQXTVFHUMHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61ClN12O3S/c1-5-74-57-43(38-64-61(68-57)66-45-11-15-47(16-12-45)72-29-25-70(4)26-30-72)35-52(59(74)76)50-20-10-42(34-40(50)3)56-22-19-49(79-56)23-24-71-27-31-73(32-28-71)48-17-13-46(14-18-48)67-62-65-39-44-36-53(60(77)75(6-2)58(44)69-62)51-21-9-41(37-54(51)63)55-8-7-33-78-55/h7-22,33-39H,5-6,23-32H2,1-4H3,(H,64,66,68)(H,65,67,69).

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

6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1089.77 g/mol, XLogP of 11.82, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[2-[4-[4-[[6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]thiophen-2-yl]-2-methylphenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123365107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).