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

C26H31F4N7O3S — CID 46204715

IUPACN-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H31F4N7O3S/c1-35-9-11-37(12-10-35)19-7-8-21(23(14-19)40-3)33-25-32-16-20(26(28,29)30)24(34-25)31-15-17-5-6-18(27)13-22(17)36(2)41(4,38)39/h5-8,13-14,16H,9-12,15H2,1-4H3,(H2,31,32,33,34)
InChIKeyMENUNWSHYSMCQJ-UHFFFAOYSA-N
MW597.64 g/mol
LogP4.15
Rot. Bonds9

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

N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 46204715) has the molecular formula C26H31F4N7O3S and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID46204715
Molecular FormulaC26H31F4N7O3S
Molecular Weight597.64 g/mol
Exact Mass597.21
IUPAC NameN-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H31F4N7O3S/c1-35-9-11-37(12-10-35)19-7-8-21(23(14-19)40-3)33-25-32-16-20(26(28,29)30)24(34-25)31-15-17-5-6-18(27)13-22(17)36(2)41(4,38)39/h5-8,13-14,16H,9-12,15H2,1-4H3,(H2,31,32,33,34)
InChIKeyMENUNWSHYSMCQJ-UHFFFAOYSA-N
XLogP4.15
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 46204715) is N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is MENUNWSHYSMCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N7O3S/c1-35-9-11-37(12-10-35)19-7-8-21(23(14-19)40-3)33-25-32-16-20(26(28,29)30)24(34-25)31-15-17-5-6-18(27)13-22(17)36(2)41(4,38)39/h5-8,13-14,16H,9-12,15H2,1-4H3,(H2,31,32,33,34).
What are the key properties of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 597.64 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46204715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).