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

C23H21N9O2S — CID 74982357

IUPAC4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1c2ccc(Nc3ccnc(Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)n3)cc2nn1C
InChIInChI=1S/C23H21N9O2S/c1-15-19-9-6-17(14-20(19)30-32(15)2)27-21-10-13-26-23(29-21)28-16-4-7-18(8-5-16)35(33,34)31-22-24-11-3-12-25-22/h3-14H,1-2H3,(H,24,25,31)(H2,26,27,28,29)
InChIKeyYVBUSLDYNOPDBJ-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.75
Rot. Bonds7

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

4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 74982357) has the molecular formula C23H21N9O2S and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID74982357
Molecular FormulaC23H21N9O2S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1c2ccc(Nc3ccnc(Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)n3)cc2nn1C
InChIInChI=1S/C23H21N9O2S/c1-15-19-9-6-17(14-20(19)30-32(15)2)27-21-10-13-26-23(29-21)28-16-4-7-18(8-5-16)35(33,34)31-22-24-11-3-12-25-22/h3-14H,1-2H3,(H,24,25,31)(H2,26,27,28,29)
InChIKeyYVBUSLDYNOPDBJ-UHFFFAOYSA-N
XLogP3.75
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 74982357) is 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is Cc1c2ccc(Nc3ccnc(Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)n3)cc2nn1C.
What is the InChIKey of 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is YVBUSLDYNOPDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O2S/c1-15-19-9-6-17(14-20(19)30-32(15)2)27-21-10-13-26-23(29-21)28-16-4-7-18(8-5-16)35(33,34)31-22-24-11-3-12-25-22/h3-14H,1-2H3,(H,24,25,31)(H2,26,27,28,29).
What are the key properties of 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 487.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 74982357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).