5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine

C26H32ClFN6O2S — CID 164608842

About 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine (PubChem CID 164608842) has the molecular formula C26H32ClFN6O2S and a molecular weight of 547.10 g/mol. Its IUPAC name is 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 164608842
• Molecular Formula: C26H32ClFN6O2S
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.20
• IUPAC Name: 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine
• SMILES: CCS(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N(C)C3CCN(C)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C26H32ClFN6O2S/c1-5-37(35)24-14-17(28)6-8-22(24)30-25-20(27)16-29-26(32-25)31-21-9-7-19(15-23(21)36-4)34(3)18-10-12-33(2)13-11-18/h6-9,14-16,18H,5,10-13H2,1-4H3,(H2,29,30,31,32)
• InChIKey: WTRQMYOHZALIBT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine (CID 164608842) is 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine is CCS(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N(C)C3CCN(C)CC3)cc2OC)ncc1Cl.

What is the InChIKey of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine?

The InChIKey is WTRQMYOHZALIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O2S/c1-5-37(35)24-14-17(28)6-8-22(24)30-25-20(27)16-29-26(32-25)31-21-9-7-19(15-23(21)36-4)34(3)18-10-12-33(2)13-11-18/h6-9,14-16,18H,5,10-13H2,1-4H3,(H2,29,30,31,32).

What are the key properties of 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 547.10 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164608842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).