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

C25H25N9O2S — CID 74982360

IUPAC4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)cc2)n1
InChIInChI=1S/C25H25N9O2S/c1-16-11-13-27-25(28-16)32-37(35,36)20-8-5-18(6-9-20)29-24-26-14-12-23(30-24)33(3)19-7-10-21-17(2)34(4)31-22(21)15-19/h5-15H,1-4H3,(H,26,29,30)(H,27,28,32)
InChIKeyZMSRESYSODUSBK-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.08
Rot. Bonds7

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

4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 74982360) has the molecular formula C25H25N9O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID74982360
Molecular FormulaC25H25N9O2S
Molecular Weight515.60 g/mol
Exact Mass515.19
IUPAC Name4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)cc2)n1
InChIInChI=1S/C25H25N9O2S/c1-16-11-13-27-25(28-16)32-37(35,36)20-8-5-18(6-9-20)29-24-26-14-12-23(30-24)33(3)19-7-10-21-17(2)34(4)31-22(21)15-19/h5-15H,1-4H3,(H,26,29,30)(H,27,28,32)
InChIKeyZMSRESYSODUSBK-UHFFFAOYSA-N
XLogP4.08
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.08
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-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 74982360) is 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is Cc1ccnc(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-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is ZMSRESYSODUSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2S/c1-16-11-13-27-25(28-16)32-37(35,36)20-8-5-18(6-9-20)29-24-26-14-12-23(30-24)33(3)19-7-10-21-17(2)34(4)31-22(21)15-19/h5-15H,1-4H3,(H,26,29,30)(H,27,28,32).
What are the key properties of 4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 515.60 g/mol, XLogP of 4.08, 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-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 74982360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).