2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile

C33H33F3N8O3S — CID 170186342

About 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile

2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170186342) has the molecular formula C33H33F3N8O3S and a molecular weight of 678.74 g/mol. Its IUPAC name is 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170186342
• Molecular Formula: C33H33F3N8O3S
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.23
• IUPAC Name: 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)c(F)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)COC5)nc4c3F)c12
• InChI: InChI=1S/C33H33F3N8O3S/c34-23-5-20(24-21(6-37)30(38)48-29(24)25(23)35)27-26(36)28-22(7-39-27)31(43-8-16-1-2-17(9-43)40-16)42-32(41-28)47-15-33(13-46-14-33)12-44-18-3-4-19(44)11-45-10-18/h5,7,16-19,40H,1-4,8-15,38H2
• InChIKey: JUVFOSOHHQTDHS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 134.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile (CID 170186342) is 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)c(F)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)COC5)nc4c3F)c12.

What is the InChIKey of 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is JUVFOSOHHQTDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O3S/c34-23-5-20(24-21(6-37)30(38)48-29(24)25(23)35)27-26(36)28-22(7-39-27)31(43-8-16-1-2-17(9-43)40-16)42-32(41-28)47-15-33(13-46-14-33)12-44-18-3-4-19(44)11-45-10-18/h5,7,16-19,40H,1-4,8-15,38H2.

What are the key properties of 2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

2-amino-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 678.74 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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)-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]-6,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).