2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile

C35H39F2N7O4S — CID 169201784

About 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile

2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 169201784) has the molecular formula C35H39F2N7O4S and a molecular weight of 691.81 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 169201784
• Molecular Formula: C35H39F2N7O4S
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.28
• IUPAC Name: 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H](O)CN1CC2CCC(C1)N2c1nc(OCC2(CO)CCCN2C)nc2c(F)c(-c3c(F)ccc4sc(N)c(C#N)c34)c3c(c12)COC3
• InChI: InChI=1S/C35H39F2N7O4S/c1-18(46)11-43-12-19-4-5-20(13-43)44(19)33-28-23-15-47-14-22(23)27(29-24(36)6-7-25-26(29)21(10-38)32(39)49-25)30(37)31(28)40-34(41-33)48-17-35(16-45)8-3-9-42(35)2/h6-7,18-20,45-46H,3-5,8-9,11-17,39H2,1-2H3/t18-,19?,20?,35?/m1/s1
• InChIKey: URXUGOSBTHYIDL-FLCRURDQSA-N
• XLogP: 4.14
• TPSA: 144.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile (CID 169201784) is 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile is C[C@@H](O)CN1CC2CCC(C1)N2c1nc(OCC2(CO)CCCN2C)nc2c(F)c(-c3c(F)ccc4sc(N)c(C#N)c34)c3c(c12)COC3.

What is the InChIKey of 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is URXUGOSBTHYIDL-FLCRURDQSA-N. The full InChI is InChI=1S/C35H39F2N7O4S/c1-18(46)11-43-12-19-4-5-20(13-43)44(19)33-28-23-15-47-14-22(23)27(29-24(36)6-7-25-26(29)21(10-38)32(39)49-25)30(37)31(28)40-34(41-33)48-17-35(16-45)8-3-9-42(35)2/h6-7,18-20,45-46H,3-5,8-9,11-17,39H2,1-2H3/t18-,19?,20?,35?/m1/s1.

What are the key properties of 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile?

2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 691.81 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169201784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).