tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C28H29FN8O3 — CID 77447558

About tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 77447558) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
• PubChem CID: 77447558
• Molecular Formula: C28H29FN8O3
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.23
• IUPAC Name: tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3ccc(C#N)nc3)nc(N3CC4CC3CC4N)c12
• InChI: InChI=1S/C28H29FN8O3/c1-28(2,3)40-27(38)36(4)21-9-15(29)8-19-22-24(33-23(19)21)34-26(39-18-6-5-16(11-30)32-12-18)35-25(22)37-13-14-7-17(37)10-20(14)31/h5-6,8-9,12,14,17,20H,7,10,13,31H2,1-4H3,(H,33,34,35)
• InChIKey: YLJIEOKDJUKQPT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 146.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 77447558) is tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3ccc(C#N)nc3)nc(N3CC4CC3CC4N)c12.

What is the InChIKey of tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The InChIKey is YLJIEOKDJUKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-28(2,3)40-27(38)36(4)21-9-15(29)8-19-22-24(33-23(19)21)34-26(39-18-6-5-16(11-30)32-12-18)35-25(22)37-13-14-7-17(37)10-20(14)31/h5-6,8-9,12,14,17,20H,7,10,13,31H2,1-4H3,(H,33,34,35).

What are the key properties of tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 544.59 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 77447558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).