4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine

C32H32F4N6O — CID 171594680

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine (PubChem CID 171594680) has the molecular formula C32H32F4N6O and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine
• PubChem CID: 171594680
• Molecular Formula: C32H32F4N6O
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.26
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine
• SMILES: Nc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CC(F)C5)nc3c2F)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C32H32F4N6O/c33-18-12-32(8-1-9-42(32)13-18)16-43-31-39-29-23(30(40-31)41-14-20-3-4-21(15-41)38-20)6-5-22(27(29)35)24-11-19(37)10-17-2-7-25(34)28(36)26(17)24/h2,5-7,10-11,18,20-21,38H,1,3-4,8-9,12-16,37H2
• InChIKey: QSLHWIUYGSIWIT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine (CID 171594680) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine is Nc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CC(F)C5)nc3c2F)c2c(F)c(F)ccc2c1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine?

The InChIKey is QSLHWIUYGSIWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O/c33-18-12-32(8-1-9-42(32)13-18)16-43-31-39-29-23(30(40-31)41-14-20-3-4-21(15-41)38-20)6-5-22(27(29)35)24-11-19(37)10-17-2-7-25(34)28(36)26(17)24/h2,5-7,10-11,18,20-21,38H,1,3-4,8-9,12-16,37H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine has a molecular weight of 592.64 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine is sourced from PubChem (CID 171594680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).