4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

C18H17N7O2S — CID 56887702

IUPAC4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(-c3ccccn3)nc21
InChIInChI=1S/C18H17N7O2S/c1-25-18-14(11-22-25)16(23-17(24-18)15-4-2-3-9-20-15)21-10-12-5-7-13(8-6-12)28(19,26)27/h2-9,11H,10H2,1H3,(H2,19,26,27)(H,21,23,24)
InChIKeyKFQIZCWTUCMZPB-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.68
Rot. Bonds5

About 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 56887702) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID56887702
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(-c3ccccn3)nc21
InChIInChI=1S/C18H17N7O2S/c1-25-18-14(11-22-25)16(23-17(24-18)15-4-2-3-9-20-15)21-10-12-5-7-13(8-6-12)28(19,26)27/h2-9,11H,10H2,1H3,(H2,19,26,27)(H,21,23,24)
InChIKeyKFQIZCWTUCMZPB-UHFFFAOYSA-N
XLogP1.68
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 56887702) is 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is Cn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(-c3ccccn3)nc21.
What is the InChIKey of 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is KFQIZCWTUCMZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-25-18-14(11-22-25)16(23-17(24-18)15-4-2-3-9-20-15)21-10-12-5-7-13(8-6-12)28(19,26)27/h2-9,11H,10H2,1H3,(H2,19,26,27)(H,21,23,24).
What are the key properties of 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 395.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 56887702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).