4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane

C38H43F2N5O3 — CID 169184126

About 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane

4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane (PubChem CID 169184126) has the molecular formula C38H43F2N5O3 and a molecular weight of 655.79 g/mol. Its IUPAC name is 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane.

Molecular Properties

• Compound Name: 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
• PubChem CID: 169184126
• Molecular Formula: C38H43F2N5O3
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.33
• IUPAC Name: 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCNC(COC6CC6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.CC
• InChI: InChI=1S/C36H37F2N5O3.C2H6/c1-2-26-30(37)10-5-22-17-24(44)18-29(31(22)26)27-8-9-28-33(32(27)38)40-35(46-21-36-11-3-14-43(36)15-4-12-36)41-34(28)42-16-13-39-23(19-42)20-45-25-6-7-25;1-2/h1,5,8-10,17-18,23,25,39,44H,3-4,6-7,11-16,19-21H2;1-2H3
• InChIKey: XUVVXPHESHJOFP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The IUPAC name of 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane (CID 169184126) is 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane.

What is the SMILES notation for 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The canonical SMILES for 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCNC(COC6CC6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.CC.

What is the InChIKey of 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The InChIKey is XUVVXPHESHJOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O3.C2H6/c1-2-26-30(37)10-5-22-17-24(44)18-29(31(22)26)27-8-9-28-33(32(27)38)40-35(46-21-36-11-3-14-43(36)15-4-12-36)41-34(28)42-16-13-39-23(19-42)20-45-25-6-7-25;1-2/h1,5,8-10,17-18,23,25,39,44H,3-4,6-7,11-16,19-21H2;1-2H3.

What are the key properties of 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane has a molecular weight of 655.79 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane is sourced from PubChem (CID 169184126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).