tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H39N7O3 — CID 138522972

About tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138522972) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 138522972
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1cc(C(C)(C)C)ccn1
• InChI: InChI=1S/C31H39N7O3/c1-19(2)37-27(39)24-17-33-28(35-26(24)38(37)25-16-22(11-13-32-25)30(3,4)5)34-23-10-9-20-12-14-36(18-21(20)15-23)29(40)41-31(6,7)8/h9-11,13,15-17,19H,12,14,18H2,1-8H3,(H,33,34,35)
• InChIKey: MSBOIPMREYVITB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138522972) is tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1cc(C(C)(C)C)ccn1.

What is the InChIKey of tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MSBOIPMREYVITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-19(2)37-27(39)24-17-33-28(35-26(24)38(37)25-16-22(11-13-32-25)30(3,4)5)34-23-10-9-20-12-14-36(18-21(20)15-23)29(40)41-31(6,7)8/h9-11,13,15-17,19H,12,14,18H2,1-8H3,(H,33,34,35).

What are the key properties of tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 557.70 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138522972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).