5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C21H18FN7O2S — CID 25124990

IUPAC5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(CC#N)c[nH]c4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H18FN7O2S/c1-12-2-3-15(9-19(12)32(24,30)31)28-21-26-11-17(22)20(29-21)27-14-4-5-16-13(6-7-23)10-25-18(16)8-14/h2-5,8-11,25H,6H2,1H3,(H2,24,30,31)(H2,26,27,28,29)
InChIKeyNQSMHTDSDRTBAG-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.61
Rot. Bonds6

About 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 25124990) has the molecular formula C21H18FN7O2S and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID25124990
Molecular FormulaC21H18FN7O2S
Molecular Weight451.49 g/mol
Exact Mass451.12
IUPAC Name5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(CC#N)c[nH]c4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H18FN7O2S/c1-12-2-3-15(9-19(12)32(24,30)31)28-21-26-11-17(22)20(29-21)27-14-4-5-16-13(6-7-23)10-25-18(16)8-14/h2-5,8-11,25H,6H2,1H3,(H2,24,30,31)(H2,26,27,28,29)
InChIKeyNQSMHTDSDRTBAG-UHFFFAOYSA-N
XLogP3.61
TPSA149.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
CID 25124988
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
6-[[2-(4-chloro-3-sulfamoylanilino)-5-fluoropyrimidin-4-yl]amino]-N-phenyl-1H-indole-3-carboxamide
CID 69329803
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 25124990) is 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc4c(CC#N)c[nH]c4c3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is NQSMHTDSDRTBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2S/c1-12-2-3-15(9-19(12)32(24,30)31)28-21-26-11-17(22)20(29-21)27-14-4-5-16-13(6-7-23)10-25-18(16)8-14/h2-5,8-11,25H,6H2,1H3,(H2,24,30,31)(H2,26,27,28,29).
What are the key properties of 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 451.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25124990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).