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

C28H26F2N6O2S — CID 170288148

IUPAC2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CN(CCCO)C7)ncnc5c3F)COC4)c12
InChIInChI=1S/C28H26F2N6O2S/c29-19-4-5-20-21(16(8-31)27(32)39-20)24(19)22-17-11-38-12-18(17)23-26(25(22)30)33-13-34-28(23)36-14-2-3-15(36)10-35(9-14)6-1-7-37/h4-5,13-15,37H,1-3,6-7,9-12,32H2
InChIKeyZHIRYPQIPAWEEN-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.31
Rot. Bonds5

About 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-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-1-[3-(3-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 170288148) has the molecular formula C28H26F2N6O2S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-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 Name2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile
PubChem CID170288148
Molecular FormulaC28H26F2N6O2S
Molecular Weight548.62 g/mol
Exact Mass548.18
IUPAC Name2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CN(CCCO)C7)ncnc5c3F)COC4)c12
InChIInChI=1S/C28H26F2N6O2S/c29-19-4-5-20-21(16(8-31)27(32)39-20)24(19)22-17-11-38-12-18(17)23-26(25(22)30)33-13-34-28(23)36-14-2-3-15(36)10-35(9-14)6-1-7-37/h4-5,13-15,37H,1-3,6-7,9-12,32H2
InChIKeyZHIRYPQIPAWEEN-UHFFFAOYSA-N
XLogP4.31
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[5-fluoro-1-[3-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile
CID 169201837
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
2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169201939
2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[(4,4-difluoro-1-methylpiperidin-3-yl)methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
CID 169202118
2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
CID 169201989
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
2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169202250
2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
CID 169202292
2-amino-4-[5-fluoro-3-methoxy-1-[3-(3-methoxypropyl)-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169202033
2-amino-7-fluoro-4-[5-fluoro-1-[3-[3-hydroxy-2-(hydroxymethyl)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 169202151
2-amino-7-fluoro-4-[5-fluoro-1-[3-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 169202263
tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[2-[(3S)-3-methoxypyrrolidin-1-yl]ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 175996862

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-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-1-[3-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile (CID 170288148) is 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-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-1-[3-(3-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-1-[3-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CN(CCCO)C7)ncnc5c3F)COC4)c12.
What is the InChIKey of 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-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 ZHIRYPQIPAWEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2S/c29-19-4-5-20-21(16(8-31)27(32)39-20)24(19)22-17-11-38-12-18(17)23-26(25(22)30)33-13-34-28(23)36-14-2-3-15(36)10-35(9-14)6-1-7-37/h4-5,13-15,37H,1-3,6-7,9-12,32H2.
What are the key properties of 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-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-1-[3-(3-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 548.62 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-4-[5-fluoro-1-[3-(3-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 170288148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).