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

C29H29FN6O3S — CID 169201837

IUPAC2-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
SMILESCOc1nc(N2C3CCC2CN(CCCO)C3)c2c3c(c(-c4cccc5sc(N)c(C#N)c45)c(F)c2n1)COC3
InChIInChI=1S/C29H29FN6O3S/c1-38-29-33-26-24(28(34-29)36-15-6-7-16(36)12-35(11-15)8-3-9-37)20-14-39-13-19(20)23(25(26)30)17-4-2-5-21-22(17)18(10-31)27(32)40-21/h2,4-5,15-16,37H,3,6-9,11-14,32H2,1H3
InChIKeyBVUZXFOOWBFEGM-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.18
Rot. Bonds6

About 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

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 (PubChem CID 169201837) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID169201837
Molecular FormulaC29H29FN6O3S
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name2-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
SMILESCOc1nc(N2C3CCC2CN(CCCO)C3)c2c3c(c(-c4cccc5sc(N)c(C#N)c45)c(F)c2n1)COC3
InChIInChI=1S/C29H29FN6O3S/c1-38-29-33-26-24(28(34-29)36-15-6-7-16(36)12-35(11-15)8-3-9-37)20-14-39-13-19(20)23(25(26)30)17-4-2-5-21-22(17)18(10-31)27(32)40-21/h2,4-5,15-16,37H,3,6-9,11-14,32H2,1H3
InChIKeyBVUZXFOOWBFEGM-UHFFFAOYSA-N
XLogP4.18
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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-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-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-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-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
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-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-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
CID 170288150
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-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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
CID 169202005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2C3CCC2CN(CCCO)C3)c2c3c(c(-c4cccc5sc(N)c(C#N)c45)c(F)c2n1)COC3.
What is the InChIKey of 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?
The InChIKey is BVUZXFOOWBFEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3S/c1-38-29-33-26-24(28(34-29)36-15-6-7-16(36)12-35(11-15)8-3-9-37)20-14-39-13-19(20)23(25(26)30)17-4-2-5-21-22(17)18(10-31)27(32)40-21/h2,4-5,15-16,37H,3,6-9,11-14,32H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 560.66 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169201837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).