5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C34H34N12O2S — CID 67228449

IUPAC5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(N(c2nccc(Nc3ccc4c(C)n(C)nc4c3)n2)c2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C34H34N12O2S/c1-20-7-9-25(19-30(20)49(35,47)48)46(33-36-15-13-31(39-33)38-23-8-11-26-21(2)44(5)41-28(26)17-23)34-37-16-14-32(40-34)43(4)24-10-12-27-22(3)45(6)42-29(27)18-24/h7-19H,1-6H3,(H2,35,47,48)(H,36,38,39)
InChIKeyPEVSHESAFVFZRY-UHFFFAOYSA-N
MW674.80 g/mol
LogP5.59
Rot. Bonds8

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

5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 67228449) has the molecular formula C34H34N12O2S and a molecular weight of 674.80 g/mol. Its IUPAC name is 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID67228449
Molecular FormulaC34H34N12O2S
Molecular Weight674.80 g/mol
Exact Mass674.26
IUPAC Name5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(N(c2nccc(Nc3ccc4c(C)n(C)nc4c3)n2)c2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C34H34N12O2S/c1-20-7-9-25(19-30(20)49(35,47)48)46(33-36-15-13-31(39-33)38-23-8-11-26-21(2)44(5)41-28(26)17-23)34-37-16-14-32(40-34)43(4)24-10-12-27-22(3)45(6)42-29(27)18-24/h7-19H,1-6H3,(H2,35,47,48)(H,36,38,39)
InChIKeyPEVSHESAFVFZRY-UHFFFAOYSA-N
XLogP5.59
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 67228449) is 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(N(c2nccc(Nc3ccc4c(C)n(C)nc4c3)n2)c2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is PEVSHESAFVFZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N12O2S/c1-20-7-9-25(19-30(20)49(35,47)48)46(33-36-15-13-31(39-33)38-23-8-11-26-21(2)44(5)41-28(26)17-23)34-37-16-14-32(40-34)43(4)24-10-12-27-22(3)45(6)42-29(27)18-24/h7-19H,1-6H3,(H2,35,47,48)(H,36,38,39).
What are the key properties of 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 674.80 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 67228449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).