4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C22H22ClFN8O — CID 155371028

About 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 155371028) has the molecular formula C22H22ClFN8O and a molecular weight of 468.92 g/mol. Its IUPAC name is 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 155371028
• Molecular Formula: C22H22ClFN8O
• Molecular Weight: 468.92 g/mol
• Exact Mass: 468.16
• IUPAC Name: 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(Cl)nc3)nc(N3CC4[C@H](N)C[C@]4(C)C3)c12
• InChI: InChI=1S/C22H22ClFN8O/c1-22-5-14(25)13(22)8-32(9-22)19-16-12-3-10(24)4-15(26-2)17(12)29-18(16)30-21(31-19)33-11-6-27-20(23)28-7-11/h3-4,6-7,13-14,26H,5,8-9,25H2,1-2H3,(H,29,30,31)/t13?,14-,22-/m1/s1
• InChIKey: ARUYHNZYBLHFOS-JKUVRBLCSA-N
• XLogP: 3.70
• TPSA: 117.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.92
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 155371028) is 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(Cl)nc3)nc(N3CC4[C@H](N)C[C@]4(C)C3)c12.

What is the InChIKey of 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is ARUYHNZYBLHFOS-JKUVRBLCSA-N. The full InChI is InChI=1S/C22H22ClFN8O/c1-22-5-14(25)13(22)8-32(9-22)19-16-12-3-10(24)4-15(26-2)17(12)29-18(16)30-21(31-19)33-11-6-27-20(23)28-7-11/h3-4,6-7,13-14,26H,5,8-9,25H2,1-2H3,(H,29,30,31)/t13?,14-,22-/m1/s1.

What are the key properties of 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 468.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-chloropyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 155371028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).