4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine

C22H21F3N8O — CID 155370727

About 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 155370727) has the molecular formula C22H21F3N8O and a molecular weight of 470.46 g/mol. Its IUPAC name is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 155370727
• Molecular Formula: C22H21F3N8O
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.18
• IUPAC Name: 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(C(F)(F)F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4C(N)C4C3)c12
• InChI: InChI=1S/C22H21F3N8O/c1-9-28-5-11(6-29-9)34-21-31-19-16(20(32-21)33-7-13-14(8-33)17(13)26)12-3-10(22(23,24)25)4-15(27-2)18(12)30-19/h3-6,13-14,17,27H,7-8,26H2,1-2H3,(H,30,31,32)
• InChIKey: DKWWRLVFGOGWTL-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 117.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 155370727) is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(C(F)(F)F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4C(N)C4C3)c12.

What is the InChIKey of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is DKWWRLVFGOGWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O/c1-9-28-5-11(6-29-9)34-21-31-19-16(20(32-21)33-7-13-14(8-33)17(13)26)12-3-10(22(23,24)25)4-15(27-2)18(12)30-19/h3-6,13-14,17,27H,7-8,26H2,1-2H3,(H,30,31,32).

What are the key properties of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine?

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 470.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 155370727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).