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

C30H29F3N8O2S — CID 170689511

About 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

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 (PubChem CID 170689511) has the molecular formula C30H29F3N8O2S and a molecular weight of 622.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170689511
• Molecular Formula: C30H29F3N8O2S
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.21
• IUPAC Name: 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
• SMILES: CN1CC2CC(C1)N2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c3c(c12)COC3
• InChI: InChI=1S/C30H29F3N8O2S/c1-39-8-14-4-15(9-39)41(14)29-23-19-12-42-11-18(19)21(25-22-17(5-34)28(35)44-27(22)20(32)6-36-25)24(33)26(23)37-30(38-29)43-10-16-3-13(31)7-40(16)2/h6,13-16H,3-4,7-12,35H2,1-2H3/t13-,14?,15?,16+/m1/s1
• InChIKey: NIVLOIHJUDDXTB-LMPOIIKSSA-N
• XLogP: 3.98
• TPSA: 116.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	3.98
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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CC2CC(C1)N2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c3c(c12)COC3.

What is the InChIKey of 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?

The InChIKey is NIVLOIHJUDDXTB-LMPOIIKSSA-N. The full InChI is InChI=1S/C30H29F3N8O2S/c1-39-8-14-4-15(9-39)41(14)29-23-19-12-42-11-18(19)21(25-22-17(5-34)28(35)44-27(22)20(32)6-36-25)24(33)26(23)37-30(38-29)43-10-16-3-13(31)7-40(16)2/h6,13-16H,3-4,7-12,35H2,1-2H3/t13-,14?,15?,16+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 622.68 g/mol, XLogP of 3.98, 5 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-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 is sourced from PubChem (CID 170689511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).