4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H43F2N5O3 — CID 169184198

About 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169184198) has the molecular formula C38H43F2N5O3 and a molecular weight of 655.79 g/mol. Its IUPAC name is 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169184198
• Molecular Formula: C38H43F2N5O3
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.33
• IUPAC Name: 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(NCC(NCCCC)C5CCCO5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C38H43F2N5O3/c1-3-5-16-41-31(32-9-6-19-47-32)22-42-36-28-12-11-27(29-21-25(46)20-24-10-13-30(39)26(4-2)33(24)29)34(40)35(28)43-37(44-36)48-23-38-14-7-17-45(38)18-8-15-38/h2,10-13,20-21,31-32,41,46H,3,5-9,14-19,22-23H2,1H3,(H,42,43,44)
• InChIKey: PRFJWPGPRBHKNX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 91.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169184198) is 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(NCC(NCCCC)C5CCCO5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is PRFJWPGPRBHKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N5O3/c1-3-5-16-41-31(32-9-6-19-47-32)22-42-36-28-12-11-27(29-21-25(46)20-24-10-13-30(39)26(4-2)33(24)29)34(40)35(28)43-37(44-36)48-23-38-14-7-17-45(38)18-8-15-38/h2,10-13,20-21,31-32,41,46H,3,5-9,14-19,22-23H2,1H3,(H,42,43,44).

What are the key properties of 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 655.79 g/mol, XLogP of 6.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(butylamino)-2-(oxolan-2-yl)ethyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169184198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).