2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H40ClF3N8O2S — CID 171415671

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171415671) has the molecular formula C38H40ClF3N8O2S and a molecular weight of 765.31 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171415671
• Molecular Formula: C38H40ClF3N8O2S
• Molecular Weight: 765.31 g/mol
• Exact Mass: 764.26
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CN(C(=O)N7CCCC7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H40ClF3N8O2S/c39-26-14-24-31(30(42)29(26)23-6-7-27(41)32-28(23)25(16-43)33(44)53-32)45-35(52-21-38-9-5-13-50(38)17-22(40)15-38)46-34(24)48-12-2-1-8-37(18-48)19-49(20-37)36(51)47-10-3-4-11-47/h6-7,14,22H,1-5,8-13,15,17-21,44H2/t22-,38+/m1/s1
• InChIKey: SFNFFVDJQYPPPN-HHSLBVOYSA-N
• XLogP: 7.36
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.31
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171415671) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CN(C(=O)N7CCCC7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SFNFFVDJQYPPPN-HHSLBVOYSA-N. The full InChI is InChI=1S/C38H40ClF3N8O2S/c39-26-14-24-31(30(42)29(26)23-6-7-27(41)32-28(23)25(16-43)33(44)53-32)45-35(52-21-38-9-5-13-50(38)17-22(40)15-38)46-34(24)48-12-2-1-8-37(18-48)19-49(20-37)36(51)47-10-3-4-11-47/h6-7,14,22H,1-5,8-13,15,17-21,44H2/t22-,38+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 765.31 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171415671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).