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

C29H29Cl2F3N8O — CID 5328166

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 5328166) has the molecular formula C29H29Cl2F3N8O and a molecular weight of 633.51 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea
• PubChem CID: 5328166
• Molecular Formula: C29H29Cl2F3N8O
• Molecular Weight: 633.51 g/mol
• Exact Mass: 632.18
• IUPAC Name: 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)nc3n2)CC1
• InChI: InChI=1S/C29H29Cl2F3N8O/c1-41-12-14-42(15-13-41)11-3-10-35-27-36-17-18-16-21(24-22(30)4-2-5-23(24)31)26(38-25(18)39-27)40-28(43)37-20-8-6-19(7-9-20)29(32,33)34/h2,4-9,16-17H,3,10-15H2,1H3,(H3,35,36,37,38,39,40,43)
• InChIKey: PFCYMLKAPXNHFU-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.51
LogP ≤ 5	6.71
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea (CID 5328166) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)nc3n2)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-(trifluoromethyl)phenyl]urea?

The InChIKey is PFCYMLKAPXNHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F3N8O/c1-41-12-14-42(15-13-41)11-3-10-35-27-36-17-18-16-21(24-22(30)4-2-5-23(24)31)26(38-25(18)39-27)40-28(43)37-20-8-6-19(7-9-20)29(32,33)34/h2,4-9,16-17H,3,10-15H2,1H3,(H3,35,36,37,38,39,40,43).

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-(trifluoromethyl)phenyl]urea?

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 633.51 g/mol, XLogP of 6.71, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5328166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).