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

C27H37F2N7O3 — CID 18445023

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

1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445023) has the molecular formula C27H37F2N7O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18445023
• Molecular Formula: C27H37F2N7O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.29
• IUPAC Name: 1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1F
• InChI: InChI=1S/C27H37F2N7O3/c1-33-11-13-34(14-12-33)10-6-4-5-9-30-26-31-16-18-17-35(27(37)36(19-7-8-19)25(18)32-26)24-22(28)20(38-2)15-21(39-3)23(24)29/h15-16,19H,4-14,17H2,1-3H3,(H,30,31,32)
• InChIKey: OPHVLIGMVHOPBL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445023) is 1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1F.

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

The InChIKey is OPHVLIGMVHOPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N7O3/c1-33-11-13-34(14-12-33)10-6-4-5-9-30-26-31-16-18-17-35(27(37)36(19-7-8-19)25(18)32-26)24-22(28)20(38-2)15-21(39-3)23(24)29/h15-16,19H,4-14,17H2,1-3H3,(H,30,31,32).

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

1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 545.64 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).