4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C24H23N9O2S — CID 74982358

IUPAC4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)n3)cc2nn1C
InChIInChI=1S/C24H23N9O2S/c1-16-20-10-7-18(15-21(20)30-33(16)3)32(2)22-11-14-27-24(29-22)28-17-5-8-19(9-6-17)36(34,35)31-23-25-12-4-13-26-23/h4-15H,1-3H3,(H,25,26,31)(H,27,28,29)
InChIKeyDSJJABIYLNXTFL-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.77
Rot. Bonds7

About 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 74982358) has the molecular formula C24H23N9O2S and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID74982358
Molecular FormulaC24H23N9O2S
Molecular Weight501.58 g/mol
Exact Mass501.17
IUPAC Name4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)n3)cc2nn1C
InChIInChI=1S/C24H23N9O2S/c1-16-20-10-7-18(15-21(20)30-33(16)3)32(2)22-11-14-27-24(29-22)28-17-5-8-19(9-6-17)36(34,35)31-23-25-12-4-13-26-23/h4-15H,1-3H3,(H,25,26,31)(H,27,28,29)
InChIKeyDSJJABIYLNXTFL-UHFFFAOYSA-N
XLogP3.77
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 74982358) is 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is Cc1c2ccc(N(C)c3ccnc(Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)n3)cc2nn1C.
What is the InChIKey of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is DSJJABIYLNXTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O2S/c1-16-20-10-7-18(15-21(20)30-33(16)3)32(2)22-11-14-27-24(29-22)28-17-5-8-19(9-6-17)36(34,35)31-23-25-12-4-13-26-23/h4-15H,1-3H3,(H,25,26,31)(H,27,28,29).
What are the key properties of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 501.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 74982358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).