tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H56N6O4Si — CID 165171602

About tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 165171602) has the molecular formula C36H56N6O4Si and a molecular weight of 664.97 g/mol. Its IUPAC name is tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 165171602
• Molecular Formula: C36H56N6O4Si
• Molecular Weight: 664.97 g/mol
• Exact Mass: 664.41
• IUPAC Name: tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1cc2c(cc1Nc1ncc3cnn(C4CCC(CO[Si](C(C)C)(C(C)C)C(C)C)CC4)c3n1)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C36H56N6O4Si/c1-23(2)47(24(3)4,25(5)6)45-22-26-11-13-30(14-12-26)42-33-29(20-38-42)19-37-34(40-33)39-31-17-28-21-41(35(43)46-36(7,8)9)16-15-27(28)18-32(31)44-10/h17-20,23-26,30H,11-16,21-22H2,1-10H3,(H,37,39,40)
• InChIKey: TWOXAIJKGRRUMU-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.97
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 165171602) is tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1Nc1ncc3cnn(C4CCC(CO[Si](C(C)C)(C(C)C)C(C)C)CC4)c3n1)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is TWOXAIJKGRRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N6O4Si/c1-23(2)47(24(3)4,25(5)6)45-22-26-11-13-30(14-12-26)42-33-29(20-38-42)19-37-34(40-33)39-31-17-28-21-41(35(43)46-36(7,8)9)16-15-27(28)18-32(31)44-10/h17-20,23-26,30H,11-16,21-22H2,1-10H3,(H,37,39,40).

What are the key properties of tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 664.97 g/mol, XLogP of 8.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 165171602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).