tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C39H53F2N8O9P — CID 90066462

About tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 90066462) has the molecular formula C39H53F2N8O9P and a molecular weight of 846.87 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
• PubChem CID: 90066462
• Molecular Formula: C39H53F2N8O9P
• Molecular Weight: 846.87 g/mol
• Exact Mass: 846.36
• IUPAC Name: tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
• SMILES: CC(C)OP(=O)(OC(C)C)O[C@H](C)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c23)cn1
• InChI: InChI=1S/C39H53F2N8O9P/c1-19(2)56-59(52,57-20(3)4)58-21(5)32-42-16-24(17-43-32)53-35-46-33-29(28-30(41)25(40)15-27(31(28)45-33)48(12)37(51)55-39(9,10)11)34(47-35)49-18-22-13-23(49)14-26(22)44-36(50)54-38(6,7)8/h15-17,19-23,26H,13-14,18H2,1-12H3,(H,44,50)(H,45,46,47)/t21-,22-,23-,26-/m1/s1
• InChIKey: MZRREEZCBGEDKV-ICLZECGLSA-N
• XLogP: 8.87
• TPSA: 192.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.87
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 90066462) is tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CC(C)OP(=O)(OC(C)C)O[C@H](C)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c23)cn1.

What is the InChIKey of tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The InChIKey is MZRREEZCBGEDKV-ICLZECGLSA-N. The full InChI is InChI=1S/C39H53F2N8O9P/c1-19(2)56-59(52,57-20(3)4)58-21(5)32-42-16-24(17-43-32)53-35-46-33-29(28-30(41)25(40)15-27(31(28)45-33)48(12)37(51)55-39(9,10)11)34(47-35)49-18-22-13-23(49)14-26(22)44-36(50)54-38(6,7)8/h15-17,19-23,26H,13-14,18H2,1-12H3,(H,44,50)(H,45,46,47)/t21-,22-,23-,26-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 846.87 g/mol, XLogP of 8.87, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(1R)-1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 90066462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).