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

C34H36F4N8O3S — CID 169201865

About 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

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 (PubChem CID 169201865) has the molecular formula C34H36F4N8O3S and a molecular weight of 712.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169201865
• Molecular Formula: C34H36F4N8O3S
• Molecular Weight: 712.77 g/mol
• Exact Mass: 712.26
• IUPAC Name: 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
• SMILES: C[C@@H](O)CN1CC2CCC(C1)N2c1nc(OC[C@@H]2CCC(F)(F)CN2C)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c3c(c12)COC3
• InChI: InChI=1S/C34H36F4N8O3S/c1-16(47)9-45-10-17-3-4-18(11-45)46(17)32-26-22-14-48-13-21(22)24(28-25-20(7-39)31(40)50-30(25)23(35)8-41-28)27(36)29(26)42-33(43-32)49-12-19-5-6-34(37,38)15-44(19)2/h8,16-19,47H,3-6,9-15,40H2,1-2H3/t16-,17?,18?,19+/m1/s1
• InChIKey: RNKRHRLXIWWACI-UGXKVIGPSA-N
• XLogP: 4.81
• TPSA: 136.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](O)CN1CC2CCC(C1)N2c1nc(OC[C@@H]2CCC(F)(F)CN2C)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c3c(c12)COC3.

What is the InChIKey of 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?

The InChIKey is RNKRHRLXIWWACI-UGXKVIGPSA-N. The full InChI is InChI=1S/C34H36F4N8O3S/c1-16(47)9-45-10-17-3-4-18(11-45)46(17)32-26-22-14-48-13-21(22)24(28-25-20(7-39)31(40)50-30(25)23(35)8-41-28)27(36)29(26)42-33(43-32)49-12-19-5-6-34(37,38)15-44(19)2/h8,16-19,47H,3-6,9-15,40H2,1-2H3/t16-,17?,18?,19+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 712.77 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169201865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).