4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine

C21H23N9O2S — CID 50995701

About 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine

4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (PubChem CID 50995701) has the molecular formula C21H23N9O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
• PubChem CID: 50995701
• Molecular Formula: C21H23N9O2S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.17
• IUPAC Name: 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
• SMILES: CS(=O)(=O)N1CCCC(Nc2nc(Nc3ccncc3)ncc2-c2cnc3[nH]ccc3n2)C1
• InChI: InChI=1S/C21H23N9O2S/c1-33(31,32)30-10-2-3-15(13-30)26-19-16(18-12-24-20-17(28-18)6-9-23-20)11-25-21(29-19)27-14-4-7-22-8-5-14/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,23,24)(H2,22,25,26,27,29)
• InChIKey: XNPPMSODZPSJBF-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (CID 50995701) is 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is CS(=O)(=O)N1CCCC(Nc2nc(Nc3ccncc3)ncc2-c2cnc3[nH]ccc3n2)C1.

What is the InChIKey of 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?

The InChIKey is XNPPMSODZPSJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2S/c1-33(31,32)30-10-2-3-15(13-30)26-19-16(18-12-24-20-17(28-18)6-9-23-20)11-25-21(29-19)27-14-4-7-22-8-5-14/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,23,24)(H2,22,25,26,27,29).

What are the key properties of 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?

4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine has a molecular weight of 465.54 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-methylsulfonylpiperidin-3-yl)-2-N-pyridin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 50995701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).