2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid

C29H36ClFN8O4S — CID 162754294

About 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 162754294) has the molecular formula C29H36ClFN8O4S and a molecular weight of 647.18 g/mol. Its IUPAC name is 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• PubChem CID: 162754294
• Molecular Formula: C29H36ClFN8O4S
• Molecular Weight: 647.18 g/mol
• Exact Mass: 646.23
• IUPAC Name: 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• SMILES: CN(c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(CC(=O)O)CC4)CC3)c(F)c2)ncc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C29H36ClFN8O4S/c1-36(44(2,42)43)26-6-4-3-5-24(26)34-28-22(30)18-32-29(35-28)33-20-7-8-25(23(31)17-20)39-11-9-21(10-12-39)38-15-13-37(14-16-38)19-27(40)41/h3-8,17-18,21H,9-16,19H2,1-2H3,(H,40,41)(H2,32,33,34,35)
• InChIKey: YWGLNCXLDFNWQL-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 134.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.18
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid (CID 162754294) is 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid is CN(c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(CC(=O)O)CC4)CC3)c(F)c2)ncc1Cl)S(C)(=O)=O.

What is the InChIKey of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

The InChIKey is YWGLNCXLDFNWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN8O4S/c1-36(44(2,42)43)26-6-4-3-5-24(26)34-28-22(30)18-32-29(35-28)33-20-7-8-25(23(31)17-20)39-11-9-21(10-12-39)38-15-13-37(14-16-38)19-27(40)41/h3-8,17-18,21H,9-16,19H2,1-2H3,(H,40,41)(H2,32,33,34,35).

What are the key properties of 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 647.18 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 162754294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).