3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H37ClFN7O2 — CID 18445030

About 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445030) has the molecular formula C27H37ClFN7O2 and a molecular weight of 546.09 g/mol. Its IUPAC name is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18445030
• Molecular Formula: C27H37ClFN7O2
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.27
• IUPAC Name: 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCOc1ccc(Cl)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1F
• InChI: InChI=1S/C27H37ClFN7O2/c1-3-38-22-10-9-21(28)24(23(22)29)35-18-19-17-31-26(32-25(19)36(27(35)37)20-7-8-20)30-11-5-4-6-12-34-15-13-33(2)14-16-34/h9-10,17,20H,3-8,11-16,18H2,1-2H3,(H,30,31,32)
• InChIKey: ZLBGUPMNIVYAGE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445030) is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1ccc(Cl)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1F.

What is the InChIKey of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZLBGUPMNIVYAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN7O2/c1-3-38-22-10-9-21(28)24(23(22)29)35-18-19-17-31-26(32-25(19)36(27(35)37)20-7-8-20)30-11-5-4-6-12-34-15-13-33(2)14-16-34/h9-10,17,20H,3-8,11-16,18H2,1-2H3,(H,30,31,32).

What are the key properties of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 546.09 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).