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

C44H53FN14O4 — CID 178071532

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

2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide (PubChem CID 178071532) has the molecular formula C44H53FN14O4 and a molecular weight of 861.00 g/mol. Its IUPAC name is 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide
• PubChem CID: 178071532
• Molecular Formula: C44H53FN14O4
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.44
• IUPAC Name: 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)N(C)C5CCC(Nc6nc(F)ccc6C(=O)Nc6ccc(N(C)C)nn6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C44H53FN14O4/c1-26-33-24-47-44(52-41(33)59(29-8-6-7-9-29)43(63)39(26)27(2)60)51-35-15-12-31(23-46-35)58-20-18-57(19-21-58)25-38(61)56(5)30-11-10-28(22-30)48-40-32(13-14-34(45)49-40)42(62)50-36-16-17-37(54-53-36)55(3)4/h12-17,23-24,28-30H,6-11,18-22,25H2,1-5H3,(H,48,49)(H,50,53,62)(H,46,47,51,52)
• InChIKey: HMTRVKCQYJFJCL-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 199.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	4.81
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-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

The IUPAC name of 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide (CID 178071532) is 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide.

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

The canonical SMILES for 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)N(C)C5CCC(Nc6nc(F)ccc6C(=O)Nc6ccc(N(C)C)nn6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is HMTRVKCQYJFJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53FN14O4/c1-26-33-24-47-44(52-41(33)59(29-8-6-7-9-29)43(63)39(26)27(2)60)51-35-15-12-31(23-46-35)58-20-18-57(19-21-58)25-38(61)56(5)30-11-10-28(22-30)48-40-32(13-14-34(45)49-40)42(62)50-36-16-17-37(54-53-36)55(3)4/h12-17,23-24,28-30H,6-11,18-22,25H2,1-5H3,(H,48,49)(H,50,53,62)(H,46,47,51,52).

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

2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide has a molecular weight of 861.00 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 178071532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).