N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride

C27H27Cl4FN6O3S — CID 154853051

About N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride

N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride (PubChem CID 154853051) has the molecular formula C27H27Cl4FN6O3S and a molecular weight of 676.43 g/mol. Its IUPAC name is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
• PubChem CID: 154853051
• Molecular Formula: C27H27Cl4FN6O3S
• Molecular Weight: 676.43 g/mol
• Exact Mass: 674.06
• IUPAC Name: N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
• SMILES: Cl.Cl.NC1CCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)c4ccccc4Cl)cc3Cl)n2)CC1
• InChI: InChI=1S/C27H25Cl2FN6O3S.2ClH/c28-19-5-1-2-6-25(19)40(37,38)36-23-14-20(29)24(15-21(23)30)39-26-18(4-3-12-32-26)22-11-13-33-27(35-22)34-17-9-7-16(31)8-10-17;;/h1-6,11-17,36H,7-10,31H2,(H,33,34,35);2*1H
• InChIKey: NZGGJSRMCHIRJV-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.43
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride?

The IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride (CID 154853051) is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride.

What is the SMILES notation for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride?

The canonical SMILES for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride is Cl.Cl.NC1CCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)c4ccccc4Cl)cc3Cl)n2)CC1.

What is the InChIKey of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride?

The InChIKey is NZGGJSRMCHIRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN6O3S.2ClH/c28-19-5-1-2-6-25(19)40(37,38)36-23-14-20(29)24(15-21(23)30)39-26-18(4-3-12-32-26)22-11-13-33-27(35-22)34-17-9-7-16(31)8-10-17;;/h1-6,11-17,36H,7-10,31H2,(H,33,34,35);2*1H.

What are the key properties of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride?

N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride has a molecular weight of 676.43 g/mol, XLogP of 7.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride is sourced from PubChem (CID 154853051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).