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

C35H45F2N8O9P — CID 123687858

About tert-butyl N-[2-[2-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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 123687858) has the molecular formula C35H45F2N8O9P and a molecular weight of 790.76 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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: 123687858
• Molecular Formula: C35H45F2N8O9P
• Molecular Weight: 790.76 g/mol
• Exact Mass: 790.30
• IUPAC Name: tert-butyl N-[2-[2-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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: COP(=O)(OC)OC(C)c1ncc(Oc2nc(N3CC4CC3CC4NC(=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/C35H45F2N8O9P/c1-17(54-55(48,49-9)50-10)28-38-14-20(15-39-28)51-31-42-29-25(24-26(37)21(36)13-23(27(24)41-29)44(8)33(47)53-35(5,6)7)30(43-31)45-16-18-11-19(45)12-22(18)40-32(46)52-34(2,3)4/h13-15,17-19,22H,11-12,16H2,1-10H3,(H,40,46)(H,41,42,43)
• InChIKey: JXSNVORAARQSCU-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 192.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.76
LogP ≤ 5	7.31
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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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 123687858) is tert-butyl N-[2-[2-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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 COP(=O)(OC)OC(C)c1ncc(Oc2nc(N3CC4CC3CC4NC(=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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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 JXSNVORAARQSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2N8O9P/c1-17(54-55(48,49-9)50-10)28-38-14-20(15-39-28)51-31-42-29-25(24-26(37)21(36)13-23(27(24)41-29)44(8)33(47)53-35(5,6)7)30(43-31)45-16-18-11-19(45)12-22(18)40-32(46)52-34(2,3)4/h13-15,17-19,22H,11-12,16H2,1-10H3,(H,40,46)(H,41,42,43).

What are the key properties of tert-butyl N-[2-[2-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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 790.76 g/mol, XLogP of 7.31, 10 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-(1-dimethoxyphosphoryloxyethyl)pyrimidin-5-yl]oxy-5,6-difluoro-4-[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 123687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).