2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile

C36H39F3N8O3S — CID 169202005

About 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile

2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile (PubChem CID 169202005) has the molecular formula C36H39F3N8O3S and a molecular weight of 720.82 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 169202005
• Molecular Formula: C36H39F3N8O3S
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.28
• IUPAC Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
• SMILES: COCCCN1CC2CCC(C1)N2c1nc(OC[C@@]23CCCN2C[C@@H](F)C3)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c3c(c12)COC3
• InChI: InChI=1S/C36H39F3N8O3S/c1-48-9-3-7-45-14-20-4-5-21(15-45)47(20)34-28-24-17-49-16-23(24)26(30-27-22(11-40)33(41)51-32(27)25(38)12-42-30)29(39)31(28)43-35(44-34)50-18-36-6-2-8-46(36)13-19(37)10-36/h12,19-21H,2-10,13-18,41H2,1H3/t19-,20?,21?,36-/m0/s1
• InChIKey: ZQBNAUZZHYEOAF-VGYZQGBKSA-N
• XLogP: 5.31
• TPSA: 125.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile (CID 169202005) is 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile is COCCCN1CC2CCC(C1)N2c1nc(OC[C@@]23CCCN2C[C@@H](F)C3)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c3c(c12)COC3.

What is the InChIKey of 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

The InChIKey is ZQBNAUZZHYEOAF-VGYZQGBKSA-N. The full InChI is InChI=1S/C36H39F3N8O3S/c1-48-9-3-7-45-14-20-4-5-21(15-45)47(20)34-28-24-17-49-16-23(24)26(30-27-22(11-40)33(41)51-32(27)25(38)12-42-30)29(39)31(28)43-35(44-34)50-18-36-6-2-8-46(36)13-19(37)10-36/h12,19-21H,2-10,13-18,41H2,1H3/t19-,20?,21?,36-/m0/s1.

What are the key properties of 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile has a molecular weight of 720.82 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 169202005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).