6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione

C22H27BrFN7O2 — CID 59353149

About 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 59353149) has the molecular formula C22H27BrFN7O2 and a molecular weight of 520.41 g/mol. Its IUPAC name is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 59353149
• Molecular Formula: C22H27BrFN7O2
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.14
• IUPAC Name: 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CN1CCN(CNc2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1
• InChI: InChI=1S/C22H27BrFN7O2/c1-28-6-8-31(9-7-28)12-26-19-15(11-25)17(14-10-13(24)4-5-16(14)23)18-20(27-19)29(2)22(33)30(3)21(18)32/h4-5,10H,6-9,11-12,25H2,1-3H3,(H,26,27)
• InChIKey: RXTQMYMXAATSJX-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 101.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione (CID 59353149) is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione is CN1CCN(CNc2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1.

What is the InChIKey of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RXTQMYMXAATSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN7O2/c1-28-6-8-31(9-7-28)12-26-19-15(11-25)17(14-10-13(24)4-5-16(14)23)18-20(27-19)29(2)22(33)30(3)21(18)32/h4-5,10H,6-9,11-12,25H2,1-3H3,(H,26,27).

What are the key properties of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione?

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 520.41 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-[(4-methylpiperazin-1-yl)methylamino]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 59353149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).