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

C20H21N9O2S — CID 74982365

IUPAC2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine
SMILESCc1c2ccc(Nc3ccnc(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)n3)cc2nn1C
InChIInChI=1S/C20H21N9O2S/c1-12-16-8-5-14(11-17(16)27-29(12)2)24-18-9-10-23-20(26-18)25-13-3-6-15(7-4-13)32(30,31)28-19(21)22/h3-11H,1-2H3,(H4,21,22,28)(H2,23,24,25,26)
InChIKeyDUFZPHYLPIPJCW-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.12
Rot. Bonds6

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

2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine (PubChem CID 74982365) has the molecular formula C20H21N9O2S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine
PubChem CID74982365
Molecular FormulaC20H21N9O2S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Name2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine
SMILESCc1c2ccc(Nc3ccnc(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)n3)cc2nn1C
InChIInChI=1S/C20H21N9O2S/c1-12-16-8-5-14(11-17(16)27-29(12)2)24-18-9-10-23-20(26-18)25-13-3-6-15(7-4-13)32(30,31)28-19(21)22/h3-11H,1-2H3,(H4,21,22,28)(H2,23,24,25,26)
InChIKeyDUFZPHYLPIPJCW-UHFFFAOYSA-N
XLogP2.12
TPSA166.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.12
H-Bond Donors ≤ 54
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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Related Compounds

4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 143391612
5-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67228449
5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10296889
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 69229290
5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 123807787
2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid
CID 69225864
N-(2-chloropyrimidin-4-yl)-2,3,5-trimethylindazol-6-amine
CID 58936383
1-(2,3-dimethylindazol-6-yl)-1-(4-sulfamoylphenyl)urea
CID 174717823
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine (CID 74982365) is 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine is Cc1c2ccc(Nc3ccnc(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)n3)cc2nn1C.
What is the InChIKey of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
The InChIKey is DUFZPHYLPIPJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2S/c1-12-16-8-5-14(11-17(16)27-29(12)2)24-18-9-10-23-20(26-18)25-13-3-6-15(7-4-13)32(30,31)28-19(21)22/h3-11H,1-2H3,(H4,21,22,28)(H2,23,24,25,26).
What are the key properties of 2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine?
2-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine has a molecular weight of 451.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 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)amino]pyrimidin-2-yl]amino]phenyl]sulfonylguanidine is sourced from PubChem (CID 74982365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).