3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C18H17N7O2S — CID 70691238

IUPAC3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCc1nn(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c2ncccc12
InChIInChI=1S/C18H17N7O2S/c1-2-15-14-7-4-9-20-17(14)25(24-15)16-8-10-21-18(23-16)22-12-5-3-6-13(11-12)28(19,26)27/h3-11H,2H2,1H3,(H2,19,26,27)(H,21,22,23)
InChIKeyPEKLXSAEMPACGS-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.16
Rot. Bonds5

About 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 70691238) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID70691238
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCc1nn(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c2ncccc12
InChIInChI=1S/C18H17N7O2S/c1-2-15-14-7-4-9-20-17(14)25(24-15)16-8-10-21-18(23-16)22-12-5-3-6-13(11-12)28(19,26)27/h3-11H,2H2,1H3,(H2,19,26,27)(H,21,22,23)
InChIKeyPEKLXSAEMPACGS-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 70691238) is 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is CCc1nn(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c2ncccc12.
What is the InChIKey of 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is PEKLXSAEMPACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-2-15-14-7-4-9-20-17(14)25(24-15)16-8-10-21-18(23-16)22-12-5-3-6-13(11-12)28(19,26)27/h3-11H,2H2,1H3,(H2,19,26,27)(H,21,22,23).
What are the key properties of 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 395.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 70691238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).