tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate

C33H44ClFN8O4S — CID 162754202

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

tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate (PubChem CID 162754202) has the molecular formula C33H44ClFN8O4S and a molecular weight of 703.29 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate
• PubChem CID: 162754202
• Molecular Formula: C33H44ClFN8O4S
• Molecular Weight: 703.29 g/mol
• Exact Mass: 702.29
• IUPAC Name: tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate
• SMILES: CN(c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(CC(=O)OC(C)(C)C)CC4)CC3)c(F)c2)ncc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C33H44ClFN8O4S/c1-33(2,3)47-30(44)22-41-16-18-42(19-17-41)24-12-14-43(15-13-24)28-11-10-23(20-26(28)35)37-32-36-21-25(34)31(39-32)38-27-8-6-7-9-29(27)40(4)48(5,45)46/h6-11,20-21,24H,12-19,22H2,1-5H3,(H2,36,37,38,39)
• InChIKey: CQOFKUKEFDKGAJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.29
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate (CID 162754202) is tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate.

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

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

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

The InChIKey is CQOFKUKEFDKGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClFN8O4S/c1-33(2,3)47-30(44)22-41-16-18-42(19-17-41)24-12-14-43(15-13-24)28-11-10-23(20-26(28)35)37-32-36-21-25(34)31(39-32)38-27-8-6-7-9-29(27)40(4)48(5,45)46/h6-11,20-21,24H,12-19,22H2,1-5H3,(H2,36,37,38,39).

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

tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 703.29 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 162754202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).