2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H38ClF5N8O2S — CID 177000564

About 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177000564) has the molecular formula C38H38ClF5N8O2S and a molecular weight of 801.29 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177000564
• Molecular Formula: C38H38ClF5N8O2S
• Molecular Weight: 801.29 g/mol
• Exact Mass: 800.24
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CN(C(=O)N7CC(C(F)F)C7)C6)C5)nc(OC5[C@@H]6CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H38ClF5N8O2S/c39-25-11-23-30(29(42)28(25)22-5-6-26(41)31-27(22)24(12-45)33(46)55-31)47-36(54-35-19-4-3-9-49(35)15-21(40)10-19)48-34(23)50-8-2-1-7-38(16-50)17-52(18-38)37(53)51-13-20(14-51)32(43)44/h5-6,11,19-21,32,35H,1-4,7-10,13-18,46H2/t19-,21-,35?/m1/s1
• InChIKey: OOGYADSSPZWNNB-ILIXIEHMSA-N
• XLogP: 7.66
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.29
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177000564) is 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CN(C(=O)N7CC(C(F)F)C7)C6)C5)nc(OC5[C@@H]6CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OOGYADSSPZWNNB-ILIXIEHMSA-N. The full InChI is InChI=1S/C38H38ClF5N8O2S/c39-25-11-23-30(29(42)28(25)22-5-6-26(41)31-27(22)24(12-45)33(46)55-31)47-36(54-35-19-4-3-9-49(35)15-21(40)10-19)48-34(23)50-8-2-1-7-38(16-50)17-52(18-38)37(53)51-13-20(14-51)32(43)44/h5-6,11,19-21,32,35H,1-4,7-10,13-18,46H2/t19-,21-,35?/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 801.29 g/mol, XLogP of 7.66, 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-4-[2-[3-(difluoromethyl)azetidine-1-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177000564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).