tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

C32H38FN7O4 — CID 155191063

About tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (PubChem CID 155191063) has the molecular formula C32H38FN7O4 and a molecular weight of 603.70 g/mol. Its IUPAC name is tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• PubChem CID: 155191063
• Molecular Formula: C32H38FN7O4
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.30
• IUPAC Name: tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC43CC3)nc2n1-c1ccc(F)c(C(C)(C)O)n1
• InChI: InChI=1S/C32H38FN7O4/c1-18(2)39-27(41)21-15-34-28(37-26(21)40(39)24-11-10-23(33)25(36-24)31(6,7)43)35-20-8-9-22-19(14-20)16-38(17-32(22)12-13-32)29(42)44-30(3,4)5/h8-11,14-15,18,43H,12-13,16-17H2,1-7H3,(H,34,35,37)
• InChIKey: JGAINVCNRIRHLB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 127.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The IUPAC name of tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (CID 155191063) is tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC43CC3)nc2n1-c1ccc(F)c(C(C)(C)O)n1.

What is the InChIKey of tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The InChIKey is JGAINVCNRIRHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O4/c1-18(2)39-27(41)21-15-34-28(37-26(21)40(39)24-11-10-23(33)25(36-24)31(6,7)43)35-20-8-9-22-19(14-20)16-38(17-32(22)12-13-32)29(42)44-30(3,4)5/h8-11,14-15,18,43H,12-13,16-17H2,1-7H3,(H,34,35,37).

What are the key properties of tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 155191063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).