4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide

C26H33N9O2S — CID 137374892

About 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide

4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide (PubChem CID 137374892) has the molecular formula C26H33N9O2S and a molecular weight of 535.68 g/mol. Its IUPAC name is 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide
• PubChem CID: 137374892
• Molecular Formula: C26H33N9O2S
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.25
• IUPAC Name: 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide
• SMILES: CCC(C)n1ncc2nc(N3CCN(S(N)(=O)=O)CC3)nc(NC(c3cnc4ccccc4c3)C3CC3)c21
• InChI: InChI=1S/C26H33N9O2S/c1-3-17(2)35-24-22(16-29-35)30-26(33-10-12-34(13-11-33)38(27,36)37)32-25(24)31-23(18-8-9-18)20-14-19-6-4-5-7-21(19)28-15-20/h4-7,14-18,23H,3,8-13H2,1-2H3,(H2,27,36,37)(H,30,31,32)
• InChIKey: YUFGGXCOBZOIQO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide?

The IUPAC name of 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide (CID 137374892) is 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide.

What is the SMILES notation for 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide?

The canonical SMILES for 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide is CCC(C)n1ncc2nc(N3CCN(S(N)(=O)=O)CC3)nc(NC(c3cnc4ccccc4c3)C3CC3)c21.

What is the InChIKey of 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide?

The InChIKey is YUFGGXCOBZOIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2S/c1-3-17(2)35-24-22(16-29-35)30-26(33-10-12-34(13-11-33)38(27,36)37)32-25(24)31-23(18-8-9-18)20-14-19-6-4-5-7-21(19)28-15-20/h4-7,14-18,23H,3,8-13H2,1-2H3,(H2,27,36,37)(H,30,31,32).

What are the key properties of 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide?

4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide has a molecular weight of 535.68 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 137374892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).