1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol

C24H27FN8O2 — CID 123946869

About 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol

1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol (PubChem CID 123946869) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
• PubChem CID: 123946869
• Molecular Formula: C24H27FN8O2
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.22
• IUPAC Name: 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4CC3C(C)C4N)c12
• InChI: InChI=1S/C24H27FN8O2/c1-10-17-4-12(19(10)26)9-33(17)23-18-15-5-13(25)6-16(27-3)20(15)30-22(18)31-24(32-23)35-14-7-28-21(11(2)34)29-8-14/h5-8,10-12,17,19,27,34H,4,9,26H2,1-3H3,(H,30,31,32)
• InChIKey: UGZXWZDJLQFCEF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

The IUPAC name of 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol (CID 123946869) is 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol.

What is the SMILES notation for 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

The canonical SMILES for 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4CC3C(C)C4N)c12.

What is the InChIKey of 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

The InChIKey is UGZXWZDJLQFCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-10-17-4-12(19(10)26)9-33(17)23-18-15-5-13(25)6-16(27-3)20(15)30-22(18)31-24(32-23)35-14-7-28-21(11(2)34)29-8-14/h5-8,10-12,17,19,27,34H,4,9,26H2,1-3H3,(H,30,31,32).

What are the key properties of 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol has a molecular weight of 478.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 123946869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).