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

C28H37N9O3 — CID 134156416

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

6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 134156416) has the molecular formula C28H37N9O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 134156416
• Molecular Formula: C28H37N9O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.30
• IUPAC Name: 6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CNCCN)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C28H37N9O3/c1-18-22-16-32-28(34-26(22)37(20-5-3-4-6-20)27(40)25(18)19(2)38)33-23-8-7-21(15-31-23)35-11-13-36(14-12-35)24(39)17-30-10-9-29/h7-8,15-16,20,30H,3-6,9-14,17,29H2,1-2H3,(H,31,32,33,34)
• InChIKey: JFIULCBZFIWZRF-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 151.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 134156416) is 6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CNCCN)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is JFIULCBZFIWZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O3/c1-18-22-16-32-28(34-26(22)37(20-5-3-4-6-20)27(40)25(18)19(2)38)33-23-8-7-21(15-31-23)35-11-13-36(14-12-35)24(39)17-30-10-9-29/h7-8,15-16,20,30H,3-6,9-14,17,29H2,1-2H3,(H,31,32,33,34).

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

6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 547.66 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 134156416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).