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

C50H67ClF6N12O10S2 — CID 159155199

IUPAC4-[[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
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(C)(=O)=O)n1.CS(=O)(=O)Cl
InChIInChI=1S/C25H33F3N6O5S.C24H31F3N6O3.CH3ClO2S/c1-34-11-9-16(10-12-34)30-22(35)15-7-8-18(21(13-15)38-2)31-24-29-14-17(25(26,27)28)23(32-24)39-20-6-4-5-19(20)33-40(3,36)37;1-33-10-8-15(9-11-33)30-21(34)14-6-7-18(20(12-14)35-2)31-23-29-13-16(24(25,26)27)22(32-23)36-19-5-3-4-17(19)28;1-5(2,3)4/h7-8,13-14,16,19-20,33H,4-6,9-12H2,1-3H3,(H,30,35)(H,29,31,32);6-7,12-13,15,17,19H,3-5,8-11,28H2,1-2H3,(H,30,34)(H,29,31,32);1H3/t19-,20-;17-,19-;/m11./s1
InChIKeyKJUMININUWILND-UGGHGTBNSA-N
MW1209.73 g/mol
LogP6.44
Rot. Bonds16

About 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

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 (PubChem CID 159155199) has the molecular formula C50H67ClF6N12O10S2 and a molecular weight of 1209.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID159155199
Molecular FormulaC50H67ClF6N12O10S2
Molecular Weight1209.73 g/mol
Exact Mass1208.41
IUPAC Name4-[[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
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(C)(=O)=O)n1.CS(=O)(=O)Cl
InChIInChI=1S/C25H33F3N6O5S.C24H31F3N6O3.CH3ClO2S/c1-34-11-9-16(10-12-34)30-22(35)15-7-8-18(21(13-15)38-2)31-24-29-14-17(25(26,27)28)23(32-24)39-20-6-4-5-19(20)33-40(3,36)37;1-33-10-8-15(9-11-33)30-21(34)14-6-7-18(20(12-14)35-2)31-23-29-13-16(24(25,26)27)22(32-23)36-19-5-3-4-17(19)28;1-5(2,3)4/h7-8,13-14,16,19-20,33H,4-6,9-12H2,1-3H3,(H,30,35)(H,29,31,32);6-7,12-13,15,17,19H,3-5,8-11,28H2,1-2H3,(H,30,34)(H,29,31,32);1H3/t19-,20-;17-,19-;/m11./s1
InChIKeyKJUMININUWILND-UGGHGTBNSA-N
XLogP6.44
TPSA283.55 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001209.73
LogP ≤ 56.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 58450828
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58200999
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-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
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
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 161406433
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67411530
CID 89070558
CID 89070558
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162587767
methane;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158262081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(C)(=O)=O)n1.CS(=O)(=O)Cl.
What is the InChIKey of 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?
The InChIKey is KJUMININUWILND-UGGHGTBNSA-N. The full InChI is InChI=1S/C25H33F3N6O5S.C24H31F3N6O3.CH3ClO2S/c1-34-11-9-16(10-12-34)30-22(35)15-7-8-18(21(13-15)38-2)31-24-29-14-17(25(26,27)28)23(32-24)39-20-6-4-5-19(20)33-40(3,36)37;1-33-10-8-15(9-11-33)30-21(34)14-6-7-18(20(12-14)35-2)31-23-29-13-16(24(25,26)27)22(32-23)36-19-5-3-4-17(19)28;1-5(2,3)4/h7-8,13-14,16,19-20,33H,4-6,9-12H2,1-3H3,(H,30,35)(H,29,31,32);6-7,12-13,15,17,19H,3-5,8-11,28H2,1-2H3,(H,30,34)(H,29,31,32);1H3/t19-,20-;17-,19-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1209.73 g/mol, XLogP of 6.44, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159155199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).