5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

C19H21F3N6O — CID 155668682

IUPAC5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESNC1CCC(Nc2nc(Nc3ccc4c(c3)CNC4=O)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)15-9-25-18(28-16(15)26-12-3-1-11(23)2-4-12)27-13-5-6-14-10(7-13)8-24-17(14)29/h5-7,9,11-12H,1-4,8,23H2,(H,24,29)(H2,25,26,27,28)
InChIKeyUSEARZGMRUHRRW-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.16
Rot. Bonds4

About 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 155668682) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID155668682
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESNC1CCC(Nc2nc(Nc3ccc4c(c3)CNC4=O)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)15-9-25-18(28-16(15)26-12-3-1-11(23)2-4-12)27-13-5-6-14-10(7-13)8-24-17(14)29/h5-7,9,11-12H,1-4,8,23H2,(H,24,29)(H2,25,26,27,28)
InChIKeyUSEARZGMRUHRRW-UHFFFAOYSA-N
XLogP3.16
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-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
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
3-N-(2-aminopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823426
Unsubstituted pyrimidine amide, 37
CID 24824046
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 12
CID 57340660
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
Blk-IN-1
CID 71519693

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (CID 155668682) is 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one is NC1CCC(Nc2nc(Nc3ccc4c(c3)CNC4=O)ncc2C(F)(F)F)CC1.
What is the InChIKey of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is USEARZGMRUHRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c20-19(21,22)15-9-25-18(28-16(15)26-12-3-1-11(23)2-4-12)27-13-5-6-14-10(7-13)8-24-17(14)29/h5-7,9,11-12H,1-4,8,23H2,(H,24,29)(H2,25,26,27,28).
What are the key properties of 5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 406.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 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]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 155668682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).