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

C29H32Cl2N8O — CID 5328168

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea (PubChem CID 5328168) has the molecular formula C29H32Cl2N8O and a molecular weight of 579.54 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea
• PubChem CID: 5328168
• Molecular Formula: C29H32Cl2N8O
• Molecular Weight: 579.54 g/mol
• Exact Mass: 578.21
• IUPAC Name: 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C29H32Cl2N8O/c1-19-7-9-21(10-8-19)34-29(40)37-27-22(25-23(30)5-3-6-24(25)31)17-20-18-33-28(36-26(20)35-27)32-11-4-12-39-15-13-38(2)14-16-39/h3,5-10,17-18H,4,11-16H2,1-2H3,(H3,32,33,34,35,36,37,40)
• InChIKey: CGTDZZXDWFMLEF-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	6.00
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-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea (CID 5328168) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1.

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

The InChIKey is CGTDZZXDWFMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N8O/c1-19-7-9-21(10-8-19)34-29(40)37-27-22(25-23(30)5-3-6-24(25)31)17-20-18-33-28(36-26(20)35-27)32-11-4-12-39-15-13-38(2)14-16-39/h3,5-10,17-18H,4,11-16H2,1-2H3,(H3,32,33,34,35,36,37,40).

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea has a molecular weight of 579.54 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 5328168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).