3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H21N7O2S — CID 24949704

IUPAC3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C
InChIInChI=1S/C20H21N7O2S/c1-13-23-17-8-7-15(12-18(17)26(13)2)27(3)19-9-10-22-20(25-19)24-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,24,25)
InChIKeyBOSPJTDRCVFWMR-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.83
Rot. Bonds5

About 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 24949704) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID24949704
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C
InChIInChI=1S/C20H21N7O2S/c1-13-23-17-8-7-15(12-18(17)26(13)2)27(3)19-9-10-22-20(25-19)24-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,24,25)
InChIKeyBOSPJTDRCVFWMR-UHFFFAOYSA-N
XLogP2.83
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 24949704) is 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C.
What is the InChIKey of 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BOSPJTDRCVFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-13-23-17-8-7-15(12-18(17)26(13)2)27(3)19-9-10-22-20(25-19)24-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,24,25).
What are the key properties of 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,3-dimethylbenzimidazol-5-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24949704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).