4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide

C24H33ClFN7O5S — CID 67410870

IUPAC4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(O[C@@H]2CCC[C@H]2NCS(C)(=O)=O)n1
InChIInChI=1S/C24H33ClFN7O5S/c1-32-7-9-33(10-8-32)31-22(34)15-11-21(37-2)19(12-17(15)26)29-24-27-13-16(25)23(30-24)38-20-6-4-5-18(20)28-14-39(3,35)36/h11-13,18,20,28H,4-10,14H2,1-3H3,(H,31,34)(H,27,29,30)/t18-,20-/m1/s1
InChIKeyPMXQBMHAFKAXMP-UYAOXDASSA-N
MW586.09 g/mol
LogP1.81
Rot. Bonds10

About 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide

4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67410870) has the molecular formula C24H33ClFN7O5S and a molecular weight of 586.09 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID67410870
Molecular FormulaC24H33ClFN7O5S
Molecular Weight586.09 g/mol
Exact Mass585.19
IUPAC Name4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(O[C@@H]2CCC[C@H]2NCS(C)(=O)=O)n1
InChIInChI=1S/C24H33ClFN7O5S/c1-32-7-9-33(10-8-32)31-22(34)15-11-21(37-2)19(12-17(15)26)29-24-27-13-16(25)23(30-24)38-20-6-4-5-18(20)28-14-39(3,35)36/h11-13,18,20,28H,4-10,14H2,1-3H3,(H,31,34)(H,27,29,30)/t18-,20-/m1/s1
InChIKeyPMXQBMHAFKAXMP-UYAOXDASSA-N
XLogP1.81
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.09
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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
4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58450871
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide
CID 58450842
4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 58450828
5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 67220516
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90839887
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 161461982
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 91487960
3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 144945580
4-[[5-chloro-4-[(1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
CID 143998915
2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77495177
4-[[4-[(1R,2R)-2-aminocyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;methanesulfonyl chloride
CID 159155199

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide (CID 67410870) is 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide is COc1cc(C(=O)NN2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(O[C@@H]2CCC[C@H]2NCS(C)(=O)=O)n1.
What is the InChIKey of 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is PMXQBMHAFKAXMP-UYAOXDASSA-N. The full InChI is InChI=1S/C24H33ClFN7O5S/c1-32-7-9-33(10-8-32)31-22(34)15-11-21(37-2)19(12-17(15)26)29-24-27-13-16(25)23(30-24)38-20-6-4-5-18(20)28-14-39(3,35)36/h11-13,18,20,28H,4-10,14H2,1-3H3,(H,31,34)(H,27,29,30)/t18-,20-/m1/s1.
What are the key properties of 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 586.09 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67410870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).