3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C18H17N7O2S — CID 25138050

IUPAC3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C18H17N7O2S/c1-11-5-6-15-14(10-21-25-15)17(11)23-16-7-8-20-18(24-16)22-12-3-2-4-13(9-12)28(19,26)27/h2-10H,1H3,(H,21,25)(H2,19,26,27)(H2,20,22,23,24)
InChIKeyZKWWEOIHGRQYDB-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.80
Rot. Bonds5

About 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25138050) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25138050
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C18H17N7O2S/c1-11-5-6-15-14(10-21-25-15)17(11)23-16-7-8-20-18(24-16)22-12-3-2-4-13(9-12)28(19,26)27/h2-10H,1H3,(H,21,25)(H2,19,26,27)(H2,20,22,23,24)
InChIKeyZKWWEOIHGRQYDB-UHFFFAOYSA-N
XLogP2.80
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25138050) is 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ZKWWEOIHGRQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-11-5-6-15-14(10-21-25-15)17(11)23-16-7-8-20-18(24-16)22-12-3-2-4-13(9-12)28(19,26)27/h2-10H,1H3,(H,21,25)(H2,19,26,27)(H2,20,22,23,24).
What are the key properties of 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 395.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25138050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).