6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C28H35N7O3S — CID 138537423

About 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 138537423) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

• Compound Name: 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• PubChem CID: 138537423
• Molecular Formula: C28H35N7O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• SMILES: CNS(=O)(=O)N1CCc2cc(Nc3ncc4c(=O)n(C(C)C)n(-c5cccc(C(C)(C)C)c5)c4n3)ccc2C1
• InChI: InChI=1S/C28H35N7O3S/c1-18(2)34-26(36)24-16-30-27(32-25(24)35(34)23-9-7-8-21(15-23)28(3,4)5)31-22-11-10-20-17-33(39(37,38)29-6)13-12-19(20)14-22/h7-11,14-16,18,29H,12-13,17H2,1-6H3,(H,30,31,32)
• InChIKey: GMHRMXIFMYSDGV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?

The IUPAC name of 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 138537423) is 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

What is the SMILES notation for 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?

The canonical SMILES for 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CNS(=O)(=O)N1CCc2cc(Nc3ncc4c(=O)n(C(C)C)n(-c5cccc(C(C)(C)C)c5)c4n3)ccc2C1.

What is the InChIKey of 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?

The InChIKey is GMHRMXIFMYSDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-18(2)34-26(36)24-16-30-27(32-25(24)35(34)23-9-7-8-21(15-23)28(3,4)5)31-22-11-10-20-17-33(39(37,38)29-6)13-12-19(20)14-22/h7-11,14-16,18,29H,12-13,17H2,1-6H3,(H,30,31,32).

What are the key properties of 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?

6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 549.70 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3-tert-butylphenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 138537423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).