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

C23H24FN7S — CID 90066435

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

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066435) has the molecular formula C23H24FN7S and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 90066435
• Molecular Formula: C23H24FN7S
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.18
• IUPAC Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(SCc3cccnc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
• InChI: InChI=1S/C23H24FN7S/c1-26-18-7-14(24)6-16-19-21(28-20(16)18)29-23(32-11-12-3-2-4-27-9-12)30-22(19)31-10-13-5-15(31)8-17(13)25/h2-4,6-7,9,13,15,17,26H,5,8,10-11,25H2,1H3,(H,28,29,30)/t13-,15-,17-/m1/s1
• InChIKey: IAYIIOHTMQXAOP-FRFSOERESA-N
• XLogP: 3.91
• TPSA: 95.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 90066435) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine.

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

The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(SCc3cccnc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.

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

The InChIKey is IAYIIOHTMQXAOP-FRFSOERESA-N. The full InChI is InChI=1S/C23H24FN7S/c1-26-18-7-14(24)6-16-19-21(28-20(16)18)29-23(32-11-12-3-2-4-27-9-12)30-22(19)31-10-13-5-15(31)8-17(13)25/h2-4,6-7,9,13,15,17,26H,5,8,10-11,25H2,1H3,(H,28,29,30)/t13-,15-,17-/m1/s1.

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

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 449.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).