2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile

C30H28F3N7O2S — CID 170689562

About 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170689562) has the molecular formula C30H28F3N7O2S and a molecular weight of 607.66 g/mol. Its IUPAC name is 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170689562
• Molecular Formula: C30H28F3N7O2S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.20
• IUPAC Name: 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1C[C@H](F)C[C@H]1COc1nc(N2C3CNCC2C3)c2c3c(c(-c4c(F)ccc5sc(N)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C30H28F3N7O2S/c1-39-9-13(31)4-16(39)10-42-30-37-27-24(29(38-30)40-14-5-15(40)8-36-7-14)19-12-41-11-18(19)23(26(27)33)25-20(32)2-3-21-22(25)17(6-34)28(35)43-21/h2-3,13-16,36H,4-5,7-12,35H2,1H3/t13-,14?,15?,16+/m1/s1
• InChIKey: SNVLVRHMPBZLOO-LMPOIIKSSA-N
• XLogP: 4.25
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile (CID 170689562) is 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile is CN1C[C@H](F)C[C@H]1COc1nc(N2C3CNCC2C3)c2c3c(c(-c4c(F)ccc5sc(N)c(C#N)c45)c(F)c2n1)COC3.

What is the InChIKey of 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SNVLVRHMPBZLOO-LMPOIIKSSA-N. The full InChI is InChI=1S/C30H28F3N7O2S/c1-39-9-13(31)4-16(39)10-42-30-37-27-24(29(38-30)40-14-5-15(40)8-36-7-14)19-12-41-11-18(19)23(26(27)33)25-20(32)2-3-21-22(25)17(6-34)28(35)43-21/h2-3,13-16,36H,4-5,7-12,35H2,1H3/t13-,14?,15?,16+/m1/s1.

What are the key properties of 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 607.66 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170689562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).