2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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

C35H35F3N8O3S — CID 170279911

About 2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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 170279911) has the molecular formula C35H35F3N8O3S and a molecular weight of 704.78 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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: 170279911
• Molecular Formula: C35H35F3N8O3S
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.25
• IUPAC Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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: N#Cc1c(N)sc2c(F)cnc(-c3c4c(c5c(N6C7CCC6CN(C6COC6)C7)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c12
• InChI: InChI=1S/C35H35F3N8O3S/c36-17-6-35(4-1-5-45(35)9-17)16-49-34-42-30-27(33(43-34)46-18-2-3-19(46)11-44(10-18)20-12-47-13-20)23-15-48-14-22(23)25(28(30)38)29-26-21(7-39)32(40)50-31(26)24(37)8-41-29/h8,17-20H,1-6,9-16,40H2/t17-,18?,19?,35+/m1/s1
• InChIKey: FMNNVLITWROFHF-ZTACJXDBSA-N
• XLogP: 4.68
• TPSA: 125.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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 170279911) is 2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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 N#Cc1c(N)sc2c(F)cnc(-c3c4c(c5c(N6C7CCC6CN(C6COC6)C7)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c12.

What is the InChIKey of 2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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 FMNNVLITWROFHF-ZTACJXDBSA-N. The full InChI is InChI=1S/C35H35F3N8O3S/c36-17-6-35(4-1-5-45(35)9-17)16-49-34-42-30-27(33(43-34)46-18-2-3-19(46)11-44(10-18)20-12-47-13-20)23-15-48-14-22(23)25(28(30)38)29-26-21(7-39)32(40)50-31(26)24(37)8-41-29/h8,17-20H,1-6,9-16,40H2/t17-,18?,19?,35+/m1/s1.

What are the key properties of 2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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 704.78 g/mol, XLogP of 4.68, 6 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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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 170279911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).