2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

C33H33F3N8OS2 — CID 170187007

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170187007) has the molecular formula C33H33F3N8OS2 and a molecular weight of 678.81 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-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-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170187007
• Molecular Formula: C33H33F3N8OS2
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.22
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)cc(F)c(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CSC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C33H33F3N8OS2/c34-22-7-23(35)29-24(20(8-37)30(38)47-29)25(22)28-26(36)27-21(9-39-28)31(43-10-16-1-2-17(11-43)40-16)42-32(41-27)45-15-33(5-6-33)14-44-18-3-4-19(44)13-46-12-18/h7,9,16-19,40H,1-6,10-15,38H2
• InChIKey: NCEALQXFXXNGFB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-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-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (CID 170187007) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-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-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-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-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)cc(F)c(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CSC7)CC5)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is NCEALQXFXXNGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8OS2/c34-22-7-23(35)29-24(20(8-37)30(38)47-29)25(22)28-26(36)27-21(9-39-28)31(43-10-16-1-2-17(11-43)40-16)42-32(41-27)45-15-33(5-6-33)14-44-18-3-4-19(44)13-46-12-18/h7,9,16-19,40H,1-6,10-15,38H2.

What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 678.81 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170187007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).