7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline

C33H33F2N5O — CID 170793451

About 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline

7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline (PubChem CID 170793451) has the molecular formula C33H33F2N5O and a molecular weight of 553.66 g/mol. Its IUPAC name is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline.

Molecular Properties

• Compound Name: 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline
• PubChem CID: 170793451
• Molecular Formula: C33H33F2N5O
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline
• SMILES: C#Cc1cccc2cccc(-c3ccc4c(N5CCNC[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H33F2N5O/c1-3-22-7-4-8-23-9-5-10-25(28(22)23)26-11-12-27-30(29(26)35)37-32(38-31(27)40-16-14-36-18-21(40)2)41-20-33-13-6-15-39(33)19-24(34)17-33/h1,4-5,7-12,21,24,36H,6,13-20H2,2H3/t21-,24+,33-/m0/s1
• InChIKey: YYRKHMNYBCLEJX-ZMRVZMAOSA-N
• XLogP: 5.32
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline?

The IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline (CID 170793451) is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline.

What is the SMILES notation for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline?

The canonical SMILES for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline is C#Cc1cccc2cccc(-c3ccc4c(N5CCNC[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline?

The InChIKey is YYRKHMNYBCLEJX-ZMRVZMAOSA-N. The full InChI is InChI=1S/C33H33F2N5O/c1-3-22-7-4-8-23-9-5-10-25(28(22)23)26-11-12-27-30(29(26)35)37-32(38-31(27)40-16-14-36-18-21(40)2)41-20-33-13-6-15-39(33)19-24(34)17-33/h1,4-5,7-12,21,24,36H,6,13-20H2,2H3/t21-,24+,33-/m0/s1.

What are the key properties of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline?

7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline has a molecular weight of 553.66 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazoline is sourced from PubChem (CID 170793451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).