6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C27H33N7O2S — CID 58290902

About 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 58290902) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 58290902
• Molecular Formula: C27H33N7O2S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.24
• IUPAC Name: 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: CCN1CCC(c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4c(C)[nH]nc4n3)cc2)C1
• InChI: InChI=1S/C27H33N7O2S/c1-5-34-15-14-20(16-34)19-10-12-21(13-11-19)28-27-30-25(24-18(4)32-33-26(24)31-27)29-22-8-6-7-9-23(22)37(35,36)17(2)3/h6-13,17,20H,5,14-16H2,1-4H3,(H3,28,29,30,31,32,33)
• InChIKey: FWJVMXXJENXGCP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 58290902) is 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CCN1CCC(c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4c(C)[nH]nc4n3)cc2)C1.

What is the InChIKey of 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is FWJVMXXJENXGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-5-34-15-14-20(16-34)19-10-12-21(13-11-19)28-27-30-25(24-18(4)32-33-26(24)31-27)29-22-8-6-7-9-23(22)37(35,36)17(2)3/h6-13,17,20H,5,14-16H2,1-4H3,(H3,28,29,30,31,32,33).

What are the key properties of 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 519.68 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 58290902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).