1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

C29H33ClFN7OS — CID 91603439

About 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 91603439) has the molecular formula C29H33ClFN7OS and a molecular weight of 582.15 g/mol. Its IUPAC name is 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
• PubChem CID: 91603439
• Molecular Formula: C29H33ClFN7OS
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.21
• IUPAC Name: 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNC(=O)NCc5ccc(F)cc5)cc4s3)n2)CC1
• InChI: InChI=1S/C29H33ClFN7OS/c1-37-11-13-38(14-12-37)10-2-9-32-28-33-19-24(30)27(36-28)26-16-22-6-3-21(15-25(22)40-26)18-35-29(39)34-17-20-4-7-23(31)8-5-20/h3-8,15-16,19H,2,9-14,17-18H2,1H3,(H,32,33,36)(H2,34,35,39)
• InChIKey: SERJTNPWADKXEY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	5.20
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-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (CID 91603439) is 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNC(=O)NCc5ccc(F)cc5)cc4s3)n2)CC1.

What is the InChIKey of 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?

The InChIKey is SERJTNPWADKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7OS/c1-37-11-13-38(14-12-37)10-2-9-32-28-33-19-24(30)27(36-28)26-16-22-6-3-21(15-25(22)40-26)18-35-29(39)34-17-20-4-7-23(31)8-5-20/h3-8,15-16,19H,2,9-14,17-18H2,1H3,(H,32,33,36)(H2,34,35,39).

What are the key properties of 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?

1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 582.15 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 91603439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).