N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C28H33F4N7O4S — CID 46204714

IUPACN-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F4N7O4S/c1-37(44(3,40)41)24-12-19(29)5-4-18(24)14-33-26-22(28(30,31)32)15-34-27(36-26)35-23-7-6-20(13-25(23)42-2)38-8-10-39(11-9-38)21-16-43-17-21/h4-7,12-13,15,21H,8-11,14,16-17H2,1-3H3,(H2,33,34,35,36)
InChIKeyBCKWGQKTIDELGG-UHFFFAOYSA-N
MW639.68 g/mol
LogP3.92
Rot. Bonds10

About N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 46204714) has the molecular formula C28H33F4N7O4S and a molecular weight of 639.68 g/mol. Its IUPAC name is N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID46204714
Molecular FormulaC28H33F4N7O4S
Molecular Weight639.68 g/mol
Exact Mass639.23
IUPAC NameN-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F4N7O4S/c1-37(44(3,40)41)24-12-19(29)5-4-18(24)14-33-26-22(28(30,31)32)15-34-27(36-26)35-23-7-6-20(13-25(23)42-2)38-8-10-39(11-9-38)21-16-43-17-21/h4-7,12-13,15,21H,8-11,14,16-17H2,1-3H3,(H2,33,34,35,36)
InChIKeyBCKWGQKTIDELGG-UHFFFAOYSA-N
XLogP3.92
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 46204714) is N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C3COC3)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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is BCKWGQKTIDELGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O4S/c1-37(44(3,40)41)24-12-19(29)5-4-18(24)14-33-26-22(28(30,31)32)15-34-27(36-26)35-23-7-6-20(13-25(23)42-2)38-8-10-39(11-9-38)21-16-43-17-21/h4-7,12-13,15,21H,8-11,14,16-17H2,1-3H3,(H2,33,34,35,36).
What are the key properties of N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 639.68 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46204714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).