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

C26H27N9O2S — CID 74982362

IUPAC4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)cc2)n1
InChIInChI=1S/C26H27N9O2S/c1-16-14-17(2)29-26(28-16)33-38(36,37)21-9-6-19(7-10-21)30-25-27-13-12-24(31-25)34(4)20-8-11-22-18(3)35(5)32-23(22)15-20/h6-15H,1-5H3,(H,27,30,31)(H,28,29,33)
InChIKeyMGSXHFUDTNNPGZ-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.39
Rot. Bonds7

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

4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 74982362) has the molecular formula C26H27N9O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID74982362
Molecular FormulaC26H27N9O2S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Name4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)cc2)n1
InChIInChI=1S/C26H27N9O2S/c1-16-14-17(2)29-26(28-16)33-38(36,37)21-9-6-19(7-10-21)30-25-27-13-12-24(31-25)34(4)20-8-11-22-18(3)35(5)32-23(22)15-20/h6-15H,1-5H3,(H,27,30,31)(H,28,29,33)
InChIKeyMGSXHFUDTNNPGZ-UHFFFAOYSA-N
XLogP4.39
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.39
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-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 74982362) is 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)cc2)n1.
What is the InChIKey of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is MGSXHFUDTNNPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2S/c1-16-14-17(2)29-26(28-16)33-38(36,37)21-9-6-19(7-10-21)30-25-27-13-12-24(31-25)34(4)20-8-11-22-18(3)35(5)32-23(22)15-20/h6-15H,1-5H3,(H,27,30,31)(H,28,29,33).
What are the key properties of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 529.63 g/mol, XLogP of 4.39, 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-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 74982362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).