5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

C23H24FN5O3S — CID 163997945

IUPAC5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCc1cnc(Nc2cc3c(cc2F)CNC3=O)nc1Nc1ccccc1S(=O)(=O)CC(C)C
InChIInChI=1S/C23H24FN5O3S/c1-13(2)12-33(31,32)20-7-5-4-6-18(20)27-21-14(3)10-26-23(29-21)28-19-9-16-15(8-17(19)24)11-25-22(16)30/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyUGJGBFBNZKDZIL-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.08
Rot. Bonds7

About 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 163997945) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID163997945
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCc1cnc(Nc2cc3c(cc2F)CNC3=O)nc1Nc1ccccc1S(=O)(=O)CC(C)C
InChIInChI=1S/C23H24FN5O3S/c1-13(2)12-33(31,32)20-7-5-4-6-18(20)27-21-14(3)10-26-23(29-21)28-19-9-16-15(8-17(19)24)11-25-22(16)30/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyUGJGBFBNZKDZIL-UHFFFAOYSA-N
XLogP4.08
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 143612584
5-methyl-2-N,4-N-bis(2-methylphenyl)pyrimidine-2,4-diamine
CID 22060421
2-[(6-fluoro-1-oxo-2,3-dihydroinden-5-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145733
4-N-(2,5-difluoro-4-methylphenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 103587790
2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine
CID 167163751
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
4-N-(2,5-difluoro-4-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 103587864
5-methyl-2-N,4-N-bis(2-phenylphenyl)pyrimidine-2,4-diamine
CID 22060710
2-N,4-N-bis(2-chlorophenyl)-5-methylpyrimidine-2,4-diamine
CID 5271601
(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate
CID 153395659
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764494

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (CID 163997945) is 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one is Cc1cnc(Nc2cc3c(cc2F)CNC3=O)nc1Nc1ccccc1S(=O)(=O)CC(C)C.
What is the InChIKey of 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is UGJGBFBNZKDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-13(2)12-33(31,32)20-7-5-4-6-18(20)27-21-14(3)10-26-23(29-21)28-19-9-16-15(8-17(19)24)11-25-22(16)30/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 469.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 163997945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).