tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate

C31H40N8O5S — CID 138523150

About tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate

tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 138523150) has the molecular formula C31H40N8O5S and a molecular weight of 636.78 g/mol. Its IUPAC name is tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate
• PubChem CID: 138523150
• Molecular Formula: C31H40N8O5S
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.28
• IUPAC Name: tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4(C)C)nc2n1-c1cccc(N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C31H40N8O5S/c1-19(2)38-27(40)22-18-32-28(35-26(22)39(38)25-12-10-11-24(34-25)36(8)45(9,42)43)33-21-13-14-23-20(17-21)15-16-37(31(23,6)7)29(41)44-30(3,4)5/h10-14,17-19H,15-16H2,1-9H3,(H,32,33,35)
• InChIKey: JYLDLNOYWFWHEB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 144.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate (CID 138523150) is tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4(C)C)nc2n1-c1cccc(N(C)S(C)(=O)=O)n1.

What is the InChIKey of tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate?

The InChIKey is JYLDLNOYWFWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O5S/c1-19(2)38-27(40)22-18-32-28(35-26(22)39(38)25-12-10-11-24(34-25)36(8)45(9,42)43)33-21-13-14-23-20(17-21)15-16-37(31(23,6)7)29(41)44-30(3,4)5/h10-14,17-19H,15-16H2,1-9H3,(H,32,33,35).

What are the key properties of tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate?

tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 636.78 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 138523150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).