5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide

C20H21ClFN9O2S — CID 164580854

About 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide

5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 164580854) has the molecular formula C20H21ClFN9O2S and a molecular weight of 505.97 g/mol. Its IUPAC name is 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide
• PubChem CID: 164580854
• Molecular Formula: C20H21ClFN9O2S
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.12
• IUPAC Name: 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide
• SMILES: Cc1[nH]nc2nc(-c3cnc(NS(=O)(=O)c4cc(Cl)ccc4F)cn3)nc(NCCN(C)C)c12
• InChI: InChI=1S/C20H21ClFN9O2S/c1-11-17-19(23-6-7-31(2)3)26-18(27-20(17)29-28-11)14-9-25-16(10-24-14)30-34(32,33)15-8-12(21)4-5-13(15)22/h4-5,8-10H,6-7H2,1-3H3,(H,25,30)(H2,23,26,27,28,29)
• InChIKey: ZYEOPVKQPHPKBB-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide?

The IUPAC name of 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide (CID 164580854) is 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide?

The canonical SMILES for 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide is Cc1[nH]nc2nc(-c3cnc(NS(=O)(=O)c4cc(Cl)ccc4F)cn3)nc(NCCN(C)C)c12.

What is the InChIKey of 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide?

The InChIKey is ZYEOPVKQPHPKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN9O2S/c1-11-17-19(23-6-7-31(2)3)26-18(27-20(17)29-28-11)14-9-25-16(10-24-14)30-34(32,33)15-8-12(21)4-5-13(15)22/h4-5,8-10H,6-7H2,1-3H3,(H,25,30)(H2,23,26,27,28,29).

What are the key properties of 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide?

5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 505.97 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164580854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).