tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C47H62N8O6Si — CID 165370870

About tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165370870) has the molecular formula C47H62N8O6Si and a molecular weight of 863.15 g/mol. Its IUPAC name is tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 165370870
• Molecular Formula: C47H62N8O6Si
• Molecular Weight: 863.15 g/mol
• Exact Mass: 862.46
• IUPAC Name: tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(C)nn(Cc3cnc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c12
• InChI: InChI=1S/C47H62N8O6Si/c1-11-18-35(25-28-60-62(47(6,7)8,36-19-14-12-15-20-36)37-21-16-13-17-22-37)49-42-41-40(50-43(51-42)52-44(56)59-10)32(2)53-55(41)31-34-30-48-38(29-39(34)58-9)33-23-26-54(27-24-33)45(57)61-46(3,4)5/h12-17,19-23,29-30,35H,11,18,24-28,31H2,1-10H3,(H2,49,50,51,52,56)/t35-/m0/s1
• InChIKey: QLYTYOZWJWHYQD-DHUJRADRSA-N
• XLogP: 8.34
• TPSA: 154.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.15
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165370870) is tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(C)nn(Cc3cnc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c12.

What is the InChIKey of tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is QLYTYOZWJWHYQD-DHUJRADRSA-N. The full InChI is InChI=1S/C47H62N8O6Si/c1-11-18-35(25-28-60-62(47(6,7)8,36-19-14-12-15-20-36)37-21-16-13-17-22-37)49-42-41-40(50-43(51-42)52-44(56)59-10)32(2)53-55(41)31-34-30-48-38(29-39(34)58-9)33-23-26-54(27-24-33)45(57)61-46(3,4)5/h12-17,19-23,29-30,35H,11,18,24-28,31H2,1-10H3,(H2,49,50,51,52,56)/t35-/m0/s1.

What are the key properties of tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 863.15 g/mol, XLogP of 8.34, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165370870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).