2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide

C43H50FN13O5 — CID 178071394

About 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide

2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide (PubChem CID 178071394) has the molecular formula C43H50FN13O5 and a molecular weight of 847.96 g/mol. Its IUPAC name is 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide
• PubChem CID: 178071394
• Molecular Formula: C43H50FN13O5
• Molecular Weight: 847.96 g/mol
• Exact Mass: 847.40
• IUPAC Name: 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCOC5CC(Nc6nc(F)ccc6C(=O)Nc6ccc(N(C)C)nn6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C43H50FN13O5/c1-25-32-24-46-43(51-40(32)57(28-7-5-6-8-28)42(61)38(25)26(2)58)50-34-12-9-29(23-45-34)55-16-18-56(19-17-55)37(59)15-20-62-30-21-27(22-30)47-39-31(10-11-33(44)48-39)41(60)49-35-13-14-36(53-52-35)54(3)4/h9-14,23-24,27-28,30H,5-8,15-22H2,1-4H3,(H,47,48)(H,49,52,60)(H,45,46,50,51)
• InChIKey: NDPAXDXAAHGEKG-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 205.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.96
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

The IUPAC name of 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide (CID 178071394) is 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide.

What is the SMILES notation for 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

The canonical SMILES for 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCOC5CC(Nc6nc(F)ccc6C(=O)Nc6ccc(N(C)C)nn6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

The InChIKey is NDPAXDXAAHGEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN13O5/c1-25-32-24-46-43(51-40(32)57(28-7-5-6-8-28)42(61)38(25)26(2)58)50-34-12-9-29(23-45-34)55-16-18-56(19-17-55)37(59)15-20-62-30-21-27(22-30)47-39-31(10-11-33(44)48-39)41(60)49-35-13-14-36(53-52-35)54(3)4/h9-14,23-24,27-28,30H,5-8,15-22H2,1-4H3,(H,47,48)(H,49,52,60)(H,45,46,50,51).

What are the key properties of 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide has a molecular weight of 847.96 g/mol, XLogP of 4.90, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 178071394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).