2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide

C21H19FN6O3S — CID 143612584

IUPAC2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESC=C(N)c1cnc(Nc2cc3c(cc2F)CCC3=O)nc1Nc1ccccc1S(N)(=O)=O
InChIInChI=1S/C21H19FN6O3S/c1-11(23)14-10-25-21(27-17-9-13-12(8-15(17)22)6-7-18(13)29)28-20(14)26-16-4-2-3-5-19(16)32(24,30)31/h2-5,8-10H,1,6-7,23H2,(H2,24,30,31)(H2,25,26,27,28)
InChIKeyAMKCVSCLVJVHQO-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.81
Rot. Bonds6

About 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide

2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 143612584) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID143612584
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC Name2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESC=C(N)c1cnc(Nc2cc3c(cc2F)CCC3=O)nc1Nc1ccccc1S(N)(=O)=O
InChIInChI=1S/C21H19FN6O3S/c1-11(23)14-10-25-21(27-17-9-13-12(8-15(17)22)6-7-18(13)29)28-20(14)26-16-4-2-3-5-19(16)32(24,30)31/h2-5,8-10H,1,6-7,23H2,(H2,24,30,31)(H2,25,26,27,28)
InChIKeyAMKCVSCLVJVHQO-UHFFFAOYSA-N
XLogP2.81
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-fluoro-1-oxo-2,3-dihydroinden-5-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145733
2-(2-fluoro-5-phenylanilino)-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145747
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
CID 163997945
2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533950
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533885
3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
CID 175533419
4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291148
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide
CID 59145763
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one;2-[(E)-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-ylidene]amino]guanidine
CID 172982117
2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 25265411

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 143612584) is 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide is C=C(N)c1cnc(Nc2cc3c(cc2F)CCC3=O)nc1Nc1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is AMKCVSCLVJVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c1-11(23)14-10-25-21(27-17-9-13-12(8-15(17)22)6-7-18(13)29)28-20(14)26-16-4-2-3-5-19(16)32(24,30)31/h2-5,8-10H,1,6-7,23H2,(H2,24,30,31)(H2,25,26,27,28).
What are the key properties of 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 454.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-aminoethenyl)-2-[(6-fluoro-3-oxo-1,2-dihydroinden-5-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 143612584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).