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

C26H35ClFN7O2 — CID 18445034

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

3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445034) has the molecular formula C26H35ClFN7O2 and a molecular weight of 532.06 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18445034
• Molecular Formula: C26H35ClFN7O2
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(Cl)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1F
• InChI: InChI=1S/C26H35ClFN7O2/c1-32-12-14-33(15-13-32)11-5-3-4-10-29-25-30-16-18-17-34(23-20(27)8-9-21(37-2)22(23)28)26(36)35(19-6-7-19)24(18)31-25/h8-9,16,19H,3-7,10-15,17H2,1-2H3,(H,29,30,31)
• InChIKey: RKLQGINNYGJSNO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	4.22
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-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445034) is 3-(6-chloro-2-fluoro-3-methoxyphenyl)-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-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(Cl)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1F.

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

The InChIKey is RKLQGINNYGJSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN7O2/c1-32-12-14-33(15-13-32)11-5-3-4-10-29-25-30-16-18-17-34(23-20(27)8-9-21(37-2)22(23)28)26(36)35(19-6-7-19)24(18)31-25/h8-9,16,19H,3-7,10-15,17H2,1-2H3,(H,29,30,31).

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

3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 532.06 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).