4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide

C27H35F4N7O3 — CID 77494999

IUPAC4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C27H35F4N7O3/c1-15(39)33-20-8-4-5-9-21(20)35-24-18(27(29,30)31)13-32-26(37-24)36-22-12-19(28)17(11-23(22)41-3)25(40)34-16-7-6-10-38(2)14-16/h11-13,16,20-21H,4-10,14H2,1-3H3,(H,33,39)(H,34,40)(H2,32,35,36,37)
InChIKeyBILSBXGDDOBZPW-UHFFFAOYSA-N
MW581.62 g/mol
LogP4.07
Rot. Bonds8

About 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide

4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide (PubChem CID 77494999) has the molecular formula C27H35F4N7O3 and a molecular weight of 581.62 g/mol. Its IUPAC name is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
PubChem CID77494999
Molecular FormulaC27H35F4N7O3
Molecular Weight581.62 g/mol
Exact Mass581.27
IUPAC Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C27H35F4N7O3/c1-15(39)33-20-8-4-5-9-21(20)35-24-18(27(29,30)31)13-32-26(37-24)36-22-12-19(28)17(11-23(22)41-3)25(40)34-16-7-6-10-38(2)14-16/h11-13,16,20-21H,4-10,14H2,1-3H3,(H,33,39)(H,34,40)(H2,32,35,36,37)
InChIKeyBILSBXGDDOBZPW-UHFFFAOYSA-N
XLogP4.07
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 46208359
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
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide;3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 159108819
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
N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
The IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide (CID 77494999) is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide.
What is the SMILES notation for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
The canonical SMILES for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide is COc1cc(C(=O)NC2CCCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CCCCC2NC(C)=O)n1.
What is the InChIKey of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
The InChIKey is BILSBXGDDOBZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F4N7O3/c1-15(39)33-20-8-4-5-9-21(20)35-24-18(27(29,30)31)13-32-26(37-24)36-22-12-19(28)17(11-23(22)41-3)25(40)34-16-7-6-10-38(2)14-16/h11-13,16,20-21H,4-10,14H2,1-3H3,(H,33,39)(H,34,40)(H2,32,35,36,37).
What are the key properties of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide has a molecular weight of 581.62 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide is sourced from PubChem (CID 77494999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).