2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H36FN7O2S — CID 162743202

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 162743202) has the molecular formula C30H36FN7O2S and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 162743202
• Molecular Formula: C30H36FN7O2S
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(N3CCc4c(N5CC6CCC(C5)N6)cc(OCCCN5CCOCC5)nc4C3)c12
• InChI: InChI=1S/C30H36FN7O2S/c31-23-4-5-25(28-22(15-32)30(33)41-29(23)28)37-8-6-21-24(18-37)35-27(40-11-1-7-36-9-12-39-13-10-36)14-26(21)38-16-19-2-3-20(17-38)34-19/h4-5,14,19-20,34H,1-3,6-13,16-18,33H2
• InChIKey: FFKQDOMLJYKABZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 102.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 162743202) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(N3CCc4c(N5CC6CCC(C5)N6)cc(OCCCN5CCOCC5)nc4C3)c12.

What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is FFKQDOMLJYKABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O2S/c31-23-4-5-25(28-22(15-32)30(33)41-29(23)28)37-8-6-21-24(18-37)35-27(40-11-1-7-36-9-12-39-13-10-36)14-26(21)38-16-19-2-3-20(17-38)34-19/h4-5,14,19-20,34H,1-3,6-13,16-18,33H2.

What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 577.73 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162743202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).