N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

C27H34F3N7O3S — CID 46203114

IUPACN-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H34F3N7O3S/c1-18-6-7-19(23(14-18)36(3)41(5,38)39)16-31-25-21(27(28,29)30)17-32-26(34-25)33-22-9-8-20(15-24(22)40-4)37-12-10-35(2)11-13-37/h6-9,14-15,17H,10-13,16H2,1-5H3,(H2,31,32,33,34)
InChIKeyOSDQANAEVJRHSN-UHFFFAOYSA-N
MW593.68 g/mol
LogP4.32
Rot. Bonds9

About N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 46203114) has the molecular formula C27H34F3N7O3S and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID46203114
Molecular FormulaC27H34F3N7O3S
Molecular Weight593.68 g/mol
Exact Mass593.24
IUPAC NameN-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H34F3N7O3S/c1-18-6-7-19(23(14-18)36(3)41(5,38)39)16-31-25-21(27(28,29)30)17-32-26(34-25)33-22-9-8-20(15-24(22)40-4)37-12-10-35(2)11-13-37/h6-9,14-15,17H,10-13,16H2,1-5H3,(H2,31,32,33,34)
InChIKeyOSDQANAEVJRHSN-UHFFFAOYSA-N
XLogP4.32
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 46203114) is N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is OSDQANAEVJRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O3S/c1-18-6-7-19(23(14-18)36(3)41(5,38)39)16-31-25-21(27(28,29)30)17-32-26(34-25)33-22-9-8-20(15-24(22)40-4)37-12-10-35(2)11-13-37/h6-9,14-15,17H,10-13,16H2,1-5H3,(H2,31,32,33,34).
What are the key properties of N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 593.68 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46203114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).