4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide

C28H41BrFN7O4S — CID 46916529

IUPAC4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(C(C)(C)C)CC2)c(F)cc1Nc1ncc(Br)c(N[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H41BrFN7O4S/c1-28(2,3)37-12-10-17(11-13-37)32-26(38)18-14-24(41-5)22(15-20(18)30)34-27-31-16-19(29)25(35-27)33-21-8-7-9-23(21)36(4)42(6,39)40/h14-17,21,23H,7-13H2,1-6H3,(H,32,38)(H2,31,33,34,35)/t21-,23-/m1/s1
InChIKeyGTQRVEUJRYMKFM-FYYLOGMGSA-N
MW670.65 g/mol
LogP4.35
Rot. Bonds9

About 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide

4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide (PubChem CID 46916529) has the molecular formula C28H41BrFN7O4S and a molecular weight of 670.65 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide
PubChem CID46916529
Molecular FormulaC28H41BrFN7O4S
Molecular Weight670.65 g/mol
Exact Mass669.21
IUPAC Name4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(C(C)(C)C)CC2)c(F)cc1Nc1ncc(Br)c(N[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H41BrFN7O4S/c1-28(2,3)37-12-10-17(11-13-37)32-26(38)18-14-24(41-5)22(15-20(18)30)34-27-31-16-19(29)25(35-27)33-21-8-7-9-23(21)36(4)42(6,39)40/h14-17,21,23H,7-13H2,1-6H3,(H,32,38)(H2,31,33,34,35)/t21-,23-/m1/s1
InChIKeyGTQRVEUJRYMKFM-FYYLOGMGSA-N
XLogP4.35
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.65
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide with MolForge

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Related Compounds

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-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
CID 77494999
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
N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46916627
2-fluoro-5-methoxy-4-[[4-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58525378
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-chloro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67220581
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
2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide
CID 162563983
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
4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 77494990
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide?
The IUPAC name of 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide (CID 46916529) is 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide?
The canonical SMILES for 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(C)(C)C)CC2)c(F)cc1Nc1ncc(Br)c(N[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide?
The InChIKey is GTQRVEUJRYMKFM-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H41BrFN7O4S/c1-28(2,3)37-12-10-17(11-13-37)32-26(38)18-14-24(41-5)22(15-20(18)30)34-27-31-16-19(29)25(35-27)33-21-8-7-9-23(21)36(4)42(6,39)40/h14-17,21,23H,7-13H2,1-6H3,(H,32,38)(H2,31,33,34,35)/t21-,23-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide?
4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide has a molecular weight of 670.65 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 46916529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).