4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine

C20H21FN8OS — CID 123634053

About 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine

4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 123634053) has the molecular formula C20H21FN8OS and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 123634053
• Molecular Formula: C20H21FN8OS
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.15
• IUPAC Name: 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(N3CC4CC3CC4N)c12
• InChI: InChI=1S/C20H21FN8OS/c1-8-27-28-20(30-8)31-19-25-17-15(12-4-10(21)5-14(23-2)16(12)24-17)18(26-19)29-7-9-3-11(29)6-13(9)22/h4-5,9,11,13,23H,3,6-7,22H2,1-2H3,(H,24,25,26)
• InChIKey: XPPHYLGRZZQOTK-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 121.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 123634053) is 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(N3CC4CC3CC4N)c12.

What is the InChIKey of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is XPPHYLGRZZQOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8OS/c1-8-27-28-20(30-8)31-19-25-17-15(12-4-10(21)5-14(23-2)16(12)24-17)18(26-19)29-7-9-3-11(29)6-13(9)22/h4-5,9,11,13,23H,3,6-7,22H2,1-2H3,(H,24,25,26).

What are the key properties of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?

4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 440.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 123634053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).