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

C32H33F3N8O2S — CID 169202263

About 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

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 (PubChem CID 169202263) has the molecular formula C32H33F3N8O2S and a molecular weight of 650.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169202263
• Molecular Formula: C32H33F3N8O2S
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.24
• IUPAC Name: 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
• SMILES: CN1CCC[C@H]1COc1nc(N2C3CCC2CN(CCF)C3)c2c3c(c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C32H33F3N8O2S/c1-41-7-2-3-18(41)13-45-32-39-28-25(31(40-32)43-16-4-5-17(43)12-42(11-16)8-6-33)21-15-44-14-20(21)23(26(28)35)27-24-19(9-36)30(37)46-29(24)22(34)10-38-27/h10,16-18H,2-8,11-15,37H2,1H3/t16?,17?,18-/m0/s1
• InChIKey: REUTYZZWUFDDCR-ABHNRTSZSA-N
• XLogP: 4.76
• TPSA: 116.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCC[C@H]1COc1nc(N2C3CCC2CN(CCF)C3)c2c3c(c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c2n1)COC3.

What is the InChIKey of 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?

The InChIKey is REUTYZZWUFDDCR-ABHNRTSZSA-N. The full InChI is InChI=1S/C32H33F3N8O2S/c1-41-7-2-3-18(41)13-45-32-39-28-25(31(40-32)43-16-4-5-17(43)12-42(11-16)8-6-33)21-15-44-14-20(21)23(26(28)35)27-24-19(9-36)30(37)46-29(24)22(34)10-38-27/h10,16-18H,2-8,11-15,37H2,1H3/t16?,17?,18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 650.73 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169202263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).