[(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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

C62H78F4N16O14P2 — CID 158183795

About [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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

[(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 158183795) has the molecular formula C62H78F4N16O14P2 and a molecular weight of 1409.34 g/mol. Its IUPAC name is [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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: [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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: 158183795
• Molecular Formula: C62H78F4N16O14P2
• Molecular Weight: 1409.34 g/mol
• Exact Mass: 1408.53
• IUPAC Name: [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc([C@@H](C)OP(=O)(O)O)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
• InChI: InChI=1S/C39H53F2N8O9P.C23H25F2N8O5P/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;1-9(38-39(34,35)36)20-28-6-12(7-29-20)37-23-31-21-17(16-18(25)13(24)5-15(27-2)19(16)30-21)22(32-23)33-8-10-3-11(33)4-14(10)26/h15-17,19-23,26H,13-14,18H2,1-12H3,(H,44,50)(H,45,46,47);5-7,9-11,14,27H,3-4,8,26H2,1-2H3,(H,30,31,32)(H2,34,35,36)/t21-,22-,23-,26-;9-,10-,11-,14-/m11/s1
• InChIKey: FYXGJQXJRIEYKP-DXUGKAGXSA-N
• XLogP: 11.98
• TPSA: 377.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.34
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 158183795) is [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc([C@@H](C)OP(=O)(O)O)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.

What is the InChIKey of [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 FYXGJQXJRIEYKP-DXUGKAGXSA-N. The full InChI is InChI=1S/C39H53F2N8O9P.C23H25F2N8O5P/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;1-9(38-39(34,35)36)20-28-6-12(7-29-20)37-23-31-21-17(16-18(25)13(24)5-15(27-2)19(16)30-21)22(32-23)33-8-10-3-11(33)4-14(10)26/h15-17,19-23,26H,13-14,18H2,1-12H3,(H,44,50)(H,45,46,47);5-7,9-11,14,27H,3-4,8,26H2,1-2H3,(H,30,31,32)(H2,34,35,36)/t21-,22-,23-,26-;9-,10-,11-,14-/m11/s1.

What are the key properties of [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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?

[(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 1409.34 g/mol, XLogP of 11.98, 19 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate;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 158183795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).