1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C29H32Cl2N8O — CID 5328157

About 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328157) has the molecular formula C29H32Cl2N8O and a molecular weight of 579.54 g/mol. Its IUPAC name is 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 5328157
• Molecular Formula: C29H32Cl2N8O
• Molecular Weight: 579.54 g/mol
• Exact Mass: 578.21
• IUPAC Name: 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCc4ccccc4)nc3n2)CC1
• InChI: InChI=1S/C29H32Cl2N8O/c1-38-13-15-39(16-14-38)12-6-11-32-28-33-19-21-17-22(25-23(30)9-5-10-24(25)31)27(35-26(21)36-28)37-29(40)34-18-20-7-3-2-4-8-20/h2-5,7-10,17,19H,6,11-16,18H2,1H3,(H3,32,33,34,35,36,37,40)
• InChIKey: XARWOHKDCBRPBQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
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 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328157) is 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCc4ccccc4)nc3n2)CC1.

What is the InChIKey of 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is XARWOHKDCBRPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N8O/c1-38-13-15-39(16-14-38)12-6-11-32-28-33-19-21-17-22(25-23(30)9-5-10-24(25)31)27(35-26(21)36-28)37-29(40)34-18-20-7-3-2-4-8-20/h2-5,7-10,17,19H,6,11-16,18H2,1H3,(H3,32,33,34,35,36,37,40).

What are the key properties of 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 579.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).