5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C22H23N7O2S — CID 123807787

IUPAC5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESC=Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2nn1C
InChIInChI=1S/C22H23N7O2S/c1-5-19-17-9-8-16(13-18(17)27-29(19)4)28(3)21-10-11-24-22(26-21)25-15-7-6-14(2)20(12-15)32(23,30)31/h5-13H,1H2,2-4H3,(H2,23,30,31)(H,24,25,26)
InChIKeyWKGMLSNWRCTDKR-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.47
Rot. Bonds6

About 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 123807787) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID123807787
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESC=Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2nn1C
InChIInChI=1S/C22H23N7O2S/c1-5-19-17-9-8-16(13-18(17)27-29(19)4)28(3)21-10-11-24-22(26-21)25-15-7-6-14(2)20(12-15)32(23,30)31/h5-13H,1H2,2-4H3,(H2,23,30,31)(H,24,25,26)
InChIKeyWKGMLSNWRCTDKR-UHFFFAOYSA-N
XLogP3.47
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 123807787) is 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is C=Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2nn1C.
What is the InChIKey of 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is WKGMLSNWRCTDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-5-19-17-9-8-16(13-18(17)27-29(19)4)28(3)21-10-11-24-22(26-21)25-15-7-6-14(2)20(12-15)32(23,30)31/h5-13H,1H2,2-4H3,(H2,23,30,31)(H,24,25,26).
What are the key properties of 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 449.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 123807787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).