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

C33H34F2N8O2S — CID 170186710

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

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170186710) has the molecular formula C33H34F2N8O2S and a molecular weight of 644.75 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-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)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170186710
• Molecular Formula: C33H34F2N8O2S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.25
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C33H34F2N8O2S/c34-24-6-5-21(25-22(9-36)30(37)46-29(24)25)27-26(35)28-23(10-38-27)31(42-11-17-1-2-18(12-42)39-17)41-32(40-28)45-16-33(7-8-33)15-43-19-3-4-20(43)14-44-13-19/h5-6,10,17-20,39H,1-4,7-8,11-16,37H2
• InChIKey: DSKWLBDTZLFZDZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.60
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-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-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)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170186710) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-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)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-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)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)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-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is DSKWLBDTZLFZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N8O2S/c34-24-6-5-21(25-22(9-36)30(37)46-29(24)25)27-26(35)28-23(10-38-27)31(42-11-17-1-2-18(12-42)39-17)41-32(40-28)45-16-33(7-8-33)15-43-19-3-4-20(43)14-44-13-19/h5-6,10,17-20,39H,1-4,7-8,11-16,37H2.

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

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 644.75 g/mol, XLogP of 4.60, 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-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).