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

C29H29F2N7O4S — CID 169202151

About 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

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 (PubChem CID 169202151) has the molecular formula C29H29F2N7O4S and a molecular weight of 609.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169202151
• Molecular Formula: C29H29F2N7O4S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.20
• IUPAC Name: 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
• SMILES: COc1nc(N2C3CCC2CN(CC(CO)CO)C3)c2c3c(c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C29H29F2N7O4S/c1-41-29-35-25-22(28(36-29)38-14-2-3-15(38)8-37(7-14)6-13(9-39)10-40)18-12-42-11-17(18)20(23(25)31)24-21-16(4-32)27(33)43-26(21)19(30)5-34-24/h5,13-15,39-40H,2-3,6-12,33H2,1H3
• InChIKey: WOBPGPKKWXLMFP-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 153.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1nc(N2C3CCC2CN(CC(CO)CO)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-[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?

The InChIKey is WOBPGPKKWXLMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4S/c1-41-29-35-25-22(28(36-29)38-14-2-3-15(38)8-37(7-14)6-13(9-39)10-40)18-12-42-11-17(18)20(23(25)31)24-21-16(4-32)27(33)43-26(21)19(30)5-34-24/h5,13-15,39-40H,2-3,6-12,33H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 609.66 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169202151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).