4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

C34H34F2N8O3S — CID 170186298

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (PubChem CID 170186298) has the molecular formula C34H34F2N8O3S and a molecular weight of 672.76 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• PubChem CID: 170186298
• Molecular Formula: C34H34F2N8O3S
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.24
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• SMILES: C=Nc1sc2c(F)ccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)COC5)nc4c3F)c2c1C#N
• InChI: InChI=1S/C34H34F2N8O3S/c1-38-32-23(8-37)26-22(6-7-25(35)30(26)48-32)28-27(36)29-24(9-39-28)31(43-10-18-2-3-19(11-43)40-18)42-33(41-29)47-17-34(15-46-16-34)14-44-20-4-5-21(44)13-45-12-20/h6-7,9,18-21,40H,1-5,10-17H2
• InChIKey: YNPGVIYIQHLXGS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (CID 170186298) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is C=Nc1sc2c(F)ccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)COC5)nc4c3F)c2c1C#N.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

The InChIKey is YNPGVIYIQHLXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N8O3S/c1-38-32-23(8-37)26-22(6-7-25(35)30(26)48-32)28-27(36)29-24(9-39-28)31(43-10-18-2-3-19(11-43)40-18)42-33(41-29)47-17-34(15-46-16-34)14-44-20-4-5-21(44)13-45-12-20/h6-7,9,18-21,40H,1-5,10-17H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile has a molecular weight of 672.76 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).