2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

C31H32F2N8O2S — CID 176961319

IUPAC2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
SMILESCC(Oc1nc(N2C3CCC2CNC3)c2c3c(c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c2n1)COC3)C1CCCN1C
InChIInChI=1S/C31H32F2N8O2S/c1-14(21-4-3-7-40(21)2)43-31-38-27-24(30(39-31)41-15-5-6-16(41)10-36-9-15)19-13-42-12-18(19)22(25(27)33)26-23-17(8-34)29(35)44-28(23)20(32)11-37-26/h11,14-16,21,36H,3-7,9-10,12-13,35H2,1-2H3
InChIKeyZPSYSTGYHADDMG-UHFFFAOYSA-N
MW618.71 g/mol
LogP4.47
Rot. Bonds5

About 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (PubChem CID 176961319) has the molecular formula C31H32F2N8O2S and a molecular weight of 618.71 g/mol. Its IUPAC name is 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
PubChem CID176961319
Molecular FormulaC31H32F2N8O2S
Molecular Weight618.71 g/mol
Exact Mass618.23
IUPAC Name2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
SMILESCC(Oc1nc(N2C3CCC2CNC3)c2c3c(c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c2n1)COC3)C1CCCN1C
InChIInChI=1S/C31H32F2N8O2S/c1-14(21-4-3-7-40(21)2)43-31-38-27-24(30(39-31)41-15-5-6-16(41)10-36-9-15)19-13-42-12-18(19)22(25(27)33)26-23-17(8-34)29(35)44-28(23)20(32)11-37-26/h11,14-16,21,36H,3-7,9-10,12-13,35H2,1-2H3
InChIKeyZPSYSTGYHADDMG-UHFFFAOYSA-N
XLogP4.47
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-(2-morpholin-4-ylethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
CID 169202495
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-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-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-1-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 170689511
2-amino-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
CID 169201865
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
2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-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 170279911
2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176724733
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-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-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;methanethiol
CID 169201910
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
tert-butyl 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169201958

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (CID 176961319) is 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is CC(Oc1nc(N2C3CCC2CNC3)c2c3c(c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c2n1)COC3)C1CCCN1C.
What is the InChIKey of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?
The InChIKey is ZPSYSTGYHADDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O2S/c1-14(21-4-3-7-40(21)2)43-31-38-27-24(30(39-31)41-15-5-6-16(41)10-36-9-15)19-13-42-12-18(19)22(25(27)33)26-23-17(8-34)29(35)44-28(23)20(32)11-37-26/h11,14-16,21,36H,3-7,9-10,12-13,35H2,1-2H3.
What are the key properties of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?
2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile has a molecular weight of 618.71 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 176961319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).