[5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol

C23H24FN7O2 — CID 155370981

About [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol

[5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol (PubChem CID 155370981) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol
• PubChem CID: 155370981
• Molecular Formula: C23H24FN7O2
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.20
• IUPAC Name: [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc(CO)nc3)nc(N3CC4CC3C[C@@H]4N)c12
• InChI: InChI=1S/C23H24FN7O2/c1-26-18-6-12(24)5-16-19-21(28-20(16)18)29-23(33-15-3-2-13(10-32)27-8-15)30-22(19)31-9-11-4-14(31)7-17(11)25/h2-3,5-6,8,11,14,17,26,32H,4,7,9-10,25H2,1H3,(H,28,29,30)/t11?,14?,17-/m0/s1
• InChIKey: BXOMJUXDAPUKBT-AVVITEIWSA-N
• XLogP: 2.90
• TPSA: 125.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol (CID 155370981) is [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol.

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

The canonical SMILES for [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol is CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc(CO)nc3)nc(N3CC4CC3C[C@@H]4N)c12.

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

The InChIKey is BXOMJUXDAPUKBT-AVVITEIWSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-26-18-6-12(24)5-16-19-21(28-20(16)18)29-23(33-15-3-2-13(10-32)27-8-15)30-22(19)31-9-11-4-14(31)7-17(11)25/h2-3,5-6,8,11,14,17,26,32H,4,7,9-10,25H2,1H3,(H,28,29,30)/t11?,14?,17-/m0/s1.

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

[5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol has a molecular weight of 449.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol is sourced from PubChem (CID 155370981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).