[(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

C23H25F2N8O5P — CID 90066603

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

[(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 (PubChem CID 90066603) has the molecular formula C23H25F2N8O5P and a molecular weight of 562.47 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.

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
• PubChem CID: 90066603
• Molecular Formula: C23H25F2N8O5P
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.17
• 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
• SMILES: 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/C23H25F2N8O5P/c1-9(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/h5-7,9-11,14,27H,3-4,8,26H2,1-2H3,(H,30,31,32)(H2,34,35,36)/t9-,10-,11-,14-/m1/s1
• InChIKey: XKRUKZWFKQJCKY-ZHSDAYTOSA-N
• XLogP: 3.11
• TPSA: 184.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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?

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 (CID 90066603) 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.

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?

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 is 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?

The InChIKey is XKRUKZWFKQJCKY-ZHSDAYTOSA-N. The full InChI is InChI=1S/C23H25F2N8O5P/c1-9(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/h5-7,9-11,14,27H,3-4,8,26H2,1-2H3,(H,30,31,32)(H2,34,35,36)/t9-,10-,11-,14-/m1/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?

[(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 has a molecular weight of 562.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 5 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 90066603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).