6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C54H72FN13O7 — CID 176911062

About 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 176911062) has the molecular formula C54H72FN13O7 and a molecular weight of 1034.25 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 176911062
• Molecular Formula: C54H72FN13O7
• Molecular Weight: 1034.25 g/mol
• Exact Mass: 1033.57
• IUPAC Name: 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C54H72FN13O7/c1-39-46-36-57-54(62-52(46)68(43-9-3-4-10-43)53(71)51(39)40(2)69)61-47-13-12-45(35-56-47)64-20-22-66(23-21-64)50(70)14-25-72-27-29-74-31-32-75-30-28-73-26-24-63-16-18-65(19-17-63)49-34-48(58-38-59-49)60-42-8-6-15-67(37-42)44-11-5-7-41(55)33-44/h5,7,11-13,33-36,38,42-43H,3-4,6,8-10,14-32,37H2,1-2H3,(H,58,59,60)(H,56,57,61,62)/t42-/m1/s1
• InChIKey: NDFQDBNIRUPTEO-HUESYALOSA-N
• XLogP: 5.49
• TPSA: 197.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.25
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 176911062) is 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NDFQDBNIRUPTEO-HUESYALOSA-N. The full InChI is InChI=1S/C54H72FN13O7/c1-39-46-36-57-54(62-52(46)68(43-9-3-4-10-43)53(71)51(39)40(2)69)61-47-13-12-45(35-56-47)64-20-22-66(23-21-64)50(70)14-25-72-27-29-74-31-32-75-30-28-73-26-24-63-16-18-65(19-17-63)49-34-48(58-38-59-49)60-42-8-6-15-67(37-42)44-11-5-7-41(55)33-44/h5,7,11-13,33-36,38,42-43H,3-4,6,8-10,14-32,37H2,1-2H3,(H,58,59,60)(H,56,57,61,62)/t42-/m1/s1.

What are the key properties of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1034.25 g/mol, XLogP of 5.49, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176911062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).