8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one

C61H58F2N12O2 — CID 123582264

About 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one

8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 123582264) has the molecular formula C61H58F2N12O2 and a molecular weight of 1029.21 g/mol. Its IUPAC name is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123582264
• Molecular Formula: C61H58F2N12O2
• Molecular Weight: 1029.21 g/mol
• Exact Mass: 1028.48
• IUPAC Name: 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCN(CCC#Cc5cc6cnc(Nc7ccc(N8CCN(C)CC8)cc7)nc6n(Cc6c(F)cccc6C6CC6)c5=O)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O
• InChI: InChI=1S/C61H58F2N12O2/c1-3-40-34-44-36-64-60(68-56(44)74(58(40)76)38-52-50(41-13-14-41)9-6-11-54(52)62)66-47-19-23-49(24-20-47)73-32-28-71(29-33-73)25-5-4-8-43-35-45-37-65-61(67-46-17-21-48(22-18-46)72-30-26-70(2)27-31-72)69-57(45)75(59(43)77)39-53-51(42-15-16-42)10-7-12-55(53)63/h1,6-7,9-12,17-24,34-37,41-42H,5,13-16,25-33,38-39H2,2H3,(H,64,66,68)(H,65,67,69)
• InChIKey: QZJWRILOTBINHL-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 132.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.21
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one (CID 123582264) is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCN(CCC#Cc5cc6cnc(Nc7ccc(N8CCN(C)CC8)cc7)nc6n(Cc6c(F)cccc6C6CC6)c5=O)CC4)cc3)nc2n(Cc2c(F)cccc2C2CC2)c1=O.

What is the InChIKey of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QZJWRILOTBINHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58F2N12O2/c1-3-40-34-44-36-64-60(68-56(44)74(58(40)76)38-52-50(41-13-14-41)9-6-11-54(52)62)66-47-19-23-49(24-20-47)73-32-28-71(29-33-73)25-5-4-8-43-35-45-37-65-61(67-46-17-21-48(22-18-46)72-30-26-70(2)27-31-72)69-57(45)75(59(43)77)39-53-51(42-15-16-42)10-7-12-55(53)63/h1,6-7,9-12,17-24,34-37,41-42H,5,13-16,25-33,38-39H2,2H3,(H,64,66,68)(H,65,67,69).

What are the key properties of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one?

8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1029.21 g/mol, XLogP of 8.81, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-[4-[4-[8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-ethynylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123582264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).