2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol

C28H27ClF2N6O2 — CID 163899903

About 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol

2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol (PubChem CID 163899903) has the molecular formula C28H27ClF2N6O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol.

Molecular Properties

• Compound Name: 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol
• PubChem CID: 163899903
• Molecular Formula: C28H27ClF2N6O2
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol
• SMILES: C=Cc1ncc2n1CCN(c1nc(OCC3CCCN3C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)C2
• InChI: InChI=1S/C28H27ClF2N6O2/c1-3-22-32-13-17-14-36(10-11-37(17)22)27-18-12-19(29)23(24-20(30)7-4-8-21(24)38)25(31)26(18)33-28(34-27)39-15-16-6-5-9-35(16)2/h3-4,7-8,12-13,16,38H,1,5-6,9-11,14-15H2,2H3
• InChIKey: QIWYHOUATIAHQN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 79.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol?

The IUPAC name of 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol (CID 163899903) is 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol.

What is the SMILES notation for 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol?

The canonical SMILES for 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol is C=Cc1ncc2n1CCN(c1nc(OCC3CCCN3C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)C2.

What is the InChIKey of 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol?

The InChIKey is QIWYHOUATIAHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2/c1-3-22-32-13-17-14-36(10-11-37(17)22)27-18-12-19(29)23(24-20(30)7-4-8-21(24)38)25(31)26(18)33-28(34-27)39-15-16-6-5-9-35(16)2/h3-4,7-8,12-13,16,38H,1,5-6,9-11,14-15H2,2H3.

What are the key properties of 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol?

2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol has a molecular weight of 553.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 163899903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).