5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

C20H23F3N6O — CID 155668691

IUPAC5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1=O
InChIInChI=1S/C20H23F3N6O/c1-29-10-11-8-14(6-7-15(11)18(29)30)27-19-25-9-16(20(21,22)23)17(28-19)26-13-4-2-12(24)3-5-13/h6-9,12-13H,2-5,10,24H2,1H3,(H2,25,26,27,28)
InChIKeyLRGHRMAKDYMLGF-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.51
Rot. Bonds4

About 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 155668691) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
PubChem CID155668691
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1=O
InChIInChI=1S/C20H23F3N6O/c1-29-10-11-8-14(6-7-15(11)18(29)30)27-19-25-9-16(20(21,22)23)17(28-19)26-13-4-2-12(24)3-5-13/h6-9,12-13H,2-5,10,24H2,1H3,(H2,25,26,27,28)
InChIKeyLRGHRMAKDYMLGF-UHFFFAOYSA-N
XLogP3.51
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one with MolForge

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Related Compounds

Pf-03814735
CID 51346455
N-Methyl-N-(2-(((2-((2-oxo-2,3-dihydro-1H-indol-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 11598628
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 13b
CID 16118737
2-methyl-N-[2-({3-[2-(prop-2-enamido)acetamido]phenyl}amino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
CID 71556703
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
(R)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-(3-(dimethylamino)pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11642023
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
(S)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-(3-(dimethylamino)pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 16109037
5-acetamido-2-methyl-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)benzamide
CID 16116849
Aminopyrimidine amide urea, 23a
CID 16118603

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (CID 155668691) is 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1=O.
What is the InChIKey of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The InChIKey is LRGHRMAKDYMLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-29-10-11-8-14(6-7-15(11)18(29)30)27-19-25-9-16(20(21,22)23)17(28-19)26-13-4-2-12(24)3-5-13/h6-9,12-13H,2-5,10,24H2,1H3,(H2,25,26,27,28).
What are the key properties of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 420.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 155668691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).