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

C44H54FN13O4 — CID 176835861

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

2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide (PubChem CID 176835861) has the molecular formula C44H54FN13O4 and a molecular weight of 848.00 g/mol. Its IUPAC name is 2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide
• PubChem CID: 176835861
• Molecular Formula: C44H54FN13O4
• Molecular Weight: 848.00 g/mol
• Exact Mass: 847.44
• IUPAC Name: 2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCCNc5cc(F)ccc5C(=O)Nc5ccc(N(C)C)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C44H54FN13O4/c1-28-34-26-49-44(52-41(34)58(31-10-6-7-11-31)43(62)40(28)29(2)59)51-36-15-13-32(25-48-36)57-22-20-56(21-23-57)27-39(60)47-19-9-5-8-18-46-35-24-30(45)12-14-33(35)42(61)50-37-16-17-38(54-53-37)55(3)4/h12-17,24-26,31,46H,5-11,18-23,27H2,1-4H3,(H,47,60)(H,50,53,61)(H,48,49,51,52)
• InChIKey: BHRPMNDFLYAMCM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide (CID 176835861) is 2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide.

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

The canonical SMILES for 2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCCNc5cc(F)ccc5C(=O)Nc5ccc(N(C)C)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is BHRPMNDFLYAMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54FN13O4/c1-28-34-26-49-44(52-41(34)58(31-10-6-7-11-31)43(62)40(28)29(2)59)51-36-15-13-32(25-48-36)57-22-20-56(21-23-57)27-39(60)47-19-9-5-8-18-46-35-24-30(45)12-14-33(35)42(61)50-37-16-17-38(54-53-37)55(3)4/h12-17,24-26,31,46H,5-11,18-23,27H2,1-4H3,(H,47,60)(H,50,53,61)(H,48,49,51,52).

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

2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide has a molecular weight of 848.00 g/mol, XLogP of 5.32, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]pentylamino]-N-[6-(dimethylamino)pyridazin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 176835861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).