2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine

C21H23N9O2S — CID 74982366

IUPAC2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)n3)cc2nn1C
InChIInChI=1S/C21H23N9O2S/c1-13-17-9-6-15(12-18(17)27-30(13)3)29(2)19-10-11-24-21(26-19)25-14-4-7-16(8-5-14)33(31,32)28-20(22)23/h4-12H,1-3H3,(H4,22,23,28)(H,24,25,26)
InChIKeyUJVYCBGEGLRLHC-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.15
Rot. Bonds6

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

2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine (PubChem CID 74982366) has the molecular formula C21H23N9O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine
PubChem CID74982366
Molecular FormulaC21H23N9O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)n3)cc2nn1C
InChIInChI=1S/C21H23N9O2S/c1-13-17-9-6-15(12-18(17)27-30(13)3)29(2)19-10-11-24-21(26-19)25-14-4-7-16(8-5-14)33(31,32)28-20(22)23/h4-12H,1-3H3,(H4,22,23,28)(H,24,25,26)
InChIKeyUJVYCBGEGLRLHC-UHFFFAOYSA-N
XLogP2.15
TPSA157.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine (CID 74982366) is 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine is Cc1c2ccc(N(C)c3ccnc(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)n3)cc2nn1C.
What is the InChIKey of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
The InChIKey is UJVYCBGEGLRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2S/c1-13-17-9-6-15(12-18(17)27-30(13)3)29(2)19-10-11-24-21(26-19)25-14-4-7-16(8-5-14)33(31,32)28-20(22)23/h4-12H,1-3H3,(H4,22,23,28)(H,24,25,26).
What are the key properties of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine has a molecular weight of 465.54 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine is sourced from PubChem (CID 74982366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).