2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C23H27F4N7O5S — CID 88906843

IUPAC2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2N=S(=O)=O)n1
InChIInChI=1S/C23H27F4N7O5S/c1-33-6-8-34(9-7-33)31-20(35)13-10-19(38-2)17(11-15(13)24)29-22-28-12-14(23(25,26)27)21(30-22)39-18-5-3-4-16(18)32-40(36)37/h10-12,16,18H,3-9H2,1-2H3,(H,31,35)(H,28,29,30)/t16-,18-/m1/s1
InChIKeyANWNYJAUPROLHG-SJLPKXTDSA-N
MW589.57 g/mol
LogP2.64
Rot. Bonds8

About 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 88906843) has the molecular formula C23H27F4N7O5S and a molecular weight of 589.57 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID88906843
Molecular FormulaC23H27F4N7O5S
Molecular Weight589.57 g/mol
Exact Mass589.17
IUPAC Name2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2N=S(=O)=O)n1
InChIInChI=1S/C23H27F4N7O5S/c1-33-6-8-34(9-7-33)31-20(35)13-10-19(38-2)17(11-15(13)24)29-22-28-12-14(23(25,26)27)21(30-22)39-18-5-3-4-16(18)32-40(36)37/h10-12,16,18H,3-9H2,1-2H3,(H,31,35)(H,28,29,30)/t16-,18-/m1/s1
InChIKeyANWNYJAUPROLHG-SJLPKXTDSA-N
XLogP2.64
TPSA138.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 88906843) is 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NN2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2N=S(=O)=O)n1.
What is the InChIKey of 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ANWNYJAUPROLHG-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H27F4N7O5S/c1-33-6-8-34(9-7-33)31-20(35)13-10-19(38-2)17(11-15(13)24)29-22-28-12-14(23(25,26)27)21(30-22)39-18-5-3-4-16(18)32-40(36)37/h10-12,16,18H,3-9H2,1-2H3,(H,31,35)(H,28,29,30)/t16-,18-/m1/s1.
What are the key properties of 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 589.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 88906843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).