3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride

C20H22ClN7O2S — CID 24949545

IUPAC3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
SMILESCc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIInChI=1S/C20H21N7O2S.ClH/c1-13-17-8-7-15(12-18(17)27(3)25-13)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29;/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24);1H
InChIKeyDQBBVXOEACBXDP-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.25
Rot. Bonds5

About 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride

3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride (PubChem CID 24949545) has the molecular formula C20H22ClN7O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
PubChem CID24949545
Molecular FormulaC20H22ClN7O2S
Molecular Weight459.96 g/mol
Exact Mass459.12
IUPAC Name3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
SMILESCc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIInChI=1S/C20H21N7O2S.ClH/c1-13-17-8-7-15(12-18(17)27(3)25-13)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29;/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24);1H
InChIKeyDQBBVXOEACBXDP-UHFFFAOYSA-N
XLogP3.25
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride (CID 24949545) is 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride is Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl.
What is the InChIKey of 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?
The InChIKey is DQBBVXOEACBXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S.ClH/c1-13-17-8-7-15(12-18(17)27(3)25-13)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29;/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24);1H.
What are the key properties of 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?
3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride has a molecular weight of 459.96 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 24949545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).