2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H21F3N8O2S — CID 168876598

IUPAC2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2ccc3c(c2)CNC3)ncc1C(F)(F)F)c1nccnc1NCS(C)(=O)=O
InChIInChI=1S/C20H21F3N8O2S/c1-31(18-16(25-5-6-26-18)28-11-34(2,32)33)17-15(20(21,22)23)10-27-19(30-17)29-14-4-3-12-8-24-9-13(12)7-14/h3-7,10,24H,8-9,11H2,1-2H3,(H,25,28)(H,27,29,30)
InChIKeyRGUOPQSTBOELQL-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.81
Rot. Bonds7

About 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 168876598) has the molecular formula C20H21F3N8O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID168876598
Molecular FormulaC20H21F3N8O2S
Molecular Weight494.50 g/mol
Exact Mass494.15
IUPAC Name2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2ccc3c(c2)CNC3)ncc1C(F)(F)F)c1nccnc1NCS(C)(=O)=O
InChIInChI=1S/C20H21F3N8O2S/c1-31(18-16(25-5-6-26-18)28-11-34(2,32)33)17-15(20(21,22)23)10-27-19(30-17)29-14-4-3-12-8-24-9-13(12)7-14/h3-7,10,24H,8-9,11H2,1-2H3,(H,25,28)(H,27,29,30)
InChIKeyRGUOPQSTBOELQL-UHFFFAOYSA-N
XLogP2.81
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522
N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride
CID 168876665
N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
CID 168876737
4-N-[2-methoxy-3-(methylamino)propyl]-2-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165402295
N-[2-[methyl-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 11604692
N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11642972
N-methyl-N-[3-methyl-4-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11996440
N-methyl-N-[4-methyl-3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11577243
N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
CID 11996298
N-methyl-N-[3-[methyl(methylsulfonyl)amino]-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11996007
N-methyl-N-[3-[[[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 59606273

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 168876598) is 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN(c1nc(Nc2ccc3c(c2)CNC3)ncc1C(F)(F)F)c1nccnc1NCS(C)(=O)=O.
What is the InChIKey of 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is RGUOPQSTBOELQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O2S/c1-31(18-16(25-5-6-26-18)28-11-34(2,32)33)17-15(20(21,22)23)10-27-19(30-17)29-14-4-3-12-8-24-9-13(12)7-14/h3-7,10,24H,8-9,11H2,1-2H3,(H,25,28)(H,27,29,30).
What are the key properties of 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 494.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168876598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).