3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C21H21FN6O4S2 — CID 69262841

IUPAC3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)CN(S(=O)(=O)C3CC3)C4)n2)c1
InChIInChI=1S/C21H21FN6O4S2/c22-19-10-24-21(26-15-2-1-3-18(9-15)33(23,29)30)27-20(19)25-16-5-4-13-11-28(12-14(13)8-16)34(31,32)17-6-7-17/h1-5,8-10,17H,6-7,11-12H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyIVMHOPQRCPTNJF-UHFFFAOYSA-N
MW504.57 g/mol
LogP2.56
Rot. Bonds7

About 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69262841) has the molecular formula C21H21FN6O4S2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69262841
Molecular FormulaC21H21FN6O4S2
Molecular Weight504.57 g/mol
Exact Mass504.10
IUPAC Name3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)CN(S(=O)(=O)C3CC3)C4)n2)c1
InChIInChI=1S/C21H21FN6O4S2/c22-19-10-24-21(26-15-2-1-3-18(9-15)33(23,29)30)27-20(19)25-16-5-4-13-11-28(12-14(13)8-16)34(31,32)17-6-7-17/h1-5,8-10,17H,6-7,11-12H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyIVMHOPQRCPTNJF-UHFFFAOYSA-N
XLogP2.56
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141168330
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262667
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127639
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 69262841) is 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)CN(S(=O)(=O)C3CC3)C4)n2)c1.
What is the InChIKey of 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is IVMHOPQRCPTNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S2/c22-19-10-24-21(26-15-2-1-3-18(9-15)33(23,29)30)27-20(19)25-16-5-4-13-11-28(12-14(13)8-16)34(31,32)17-6-7-17/h1-5,8-10,17H,6-7,11-12H2,(H2,23,29,30)(H2,24,25,26,27).
What are the key properties of 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 504.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69262841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).