[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate

C28H32FN9O5 — CID 90066506

About [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate

[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate (PubChem CID 90066506) has the molecular formula C28H32FN9O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
• PubChem CID: 90066506
• Molecular Formula: C28H32FN9O5
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.25
• IUPAC Name: [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
• SMILES: Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(N(C)C(=O)OCOC(=O)CN(C)C)cc(F)cc23)cn1
• InChI: InChI=1S/C28H32FN9O5/c1-14-31-9-18(10-32-14)43-27-34-25-23(26(35-27)38-11-15-5-17(38)8-20(15)30)19-6-16(29)7-21(24(19)33-25)37(4)28(40)42-13-41-22(39)12-36(2)3/h6-7,9-10,15,17,20H,5,8,11-13,30H2,1-4H3,(H,33,34,35)/t15-,17-,20-/m1/s1
• InChIKey: SRNPXKGAPROUDF-WRWLIDTKSA-N
• XLogP: 2.70
• TPSA: 164.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?

The IUPAC name of [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate (CID 90066506) is [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate.

What is the SMILES notation for [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?

The canonical SMILES for [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate is Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(N(C)C(=O)OCOC(=O)CN(C)C)cc(F)cc23)cn1.

What is the InChIKey of [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?

The InChIKey is SRNPXKGAPROUDF-WRWLIDTKSA-N. The full InChI is InChI=1S/C28H32FN9O5/c1-14-31-9-18(10-32-14)43-27-34-25-23(26(35-27)38-11-15-5-17(38)8-20(15)30)19-6-16(29)7-21(24(19)33-25)37(4)28(40)42-13-41-22(39)12-36(2)3/h6-7,9-10,15,17,20H,5,8,11-13,30H2,1-4H3,(H,33,34,35)/t15-,17-,20-/m1/s1.

What are the key properties of [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?

[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate has a molecular weight of 593.62 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate is sourced from PubChem (CID 90066506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).