tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane

C78H107ClF4N16O18P2 — CID 158315403

About tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane

tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane (PubChem CID 158315403) has the molecular formula C78H107ClF4N16O18P2 and a molecular weight of 1730.20 g/mol. Its IUPAC name is tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane.

Molecular Properties

• Compound Name: tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
• PubChem CID: 158315403
• Molecular Formula: C78H107ClF4N16O18P2
• Molecular Weight: 1730.20 g/mol
• Exact Mass: 1728.70
• IUPAC Name: tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
• SMILES: CC(C)OP(=O)(Cl)OC(C)C.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.C[C@@H](O)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.C33H40F2N8O6.C6H14ClO3P/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;1-15(44)26-36-12-18(13-37-26)47-29-40-27-23(22-24(35)19(34)11-21(25(22)39-27)42(8)31(46)49-33(5,6)7)28(41-29)43-14-16-9-17(43)10-20(16)38-30(45)48-32(2,3)4;1-5(2)9-11(7,8)10-6(3)4/h15-17,19-23,26H,13-14,18H2,1-12H3,(H,44,50)(H,45,46,47);11-13,15-17,20,44H,9-10,14H2,1-8H3,(H,38,45)(H,39,40,41);5-6H,1-4H3/t21-,22-,23-,26-;15-,16-,17-,20-;/m11./s1
• InChIKey: GOEVZYONGVYBHM-SQBRKJPLSA-N
• XLogP: 17.94
• TPSA: 395.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.20
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?

The IUPAC name of tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane (CID 158315403) is tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane.

What is the SMILES notation for tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?

The canonical SMILES for tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane is CC(C)OP(=O)(Cl)OC(C)C.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.C[C@@H](O)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-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?

The InChIKey is GOEVZYONGVYBHM-SQBRKJPLSA-N. The full InChI is InChI=1S/C39H53F2N8O9P.C33H40F2N8O6.C6H14ClO3P/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;1-15(44)26-36-12-18(13-37-26)47-29-40-27-23(22-24(35)19(34)11-21(25(22)39-27)42(8)31(46)49-33(5,6)7)28(41-29)43-14-16-9-17(43)10-20(16)38-30(45)48-32(2,3)4;1-5(2)9-11(7,8)10-6(3)4/h15-17,19-23,26H,13-14,18H2,1-12H3,(H,44,50)(H,45,46,47);11-13,15-17,20,44H,9-10,14H2,1-8H3,(H,38,45)(H,39,40,41);5-6H,1-4H3/t21-,22-,23-,26-;15-,16-,17-,20-;/m11./s1.

What are the key properties of tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?

tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane has a molecular weight of 1730.20 g/mol, XLogP of 17.94, 22 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5,6-difluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-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;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane is sourced from PubChem (CID 158315403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).