4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H40F2N6O2 — CID 171073282

About 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171073282) has the molecular formula C36H40F2N6O2 and a molecular weight of 626.75 g/mol. Its IUPAC name is 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171073282
• Molecular Formula: C36H40F2N6O2
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.32
• IUPAC Name: 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(CC)NC(CC)C5)nc(OCC5(CN6CCCC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C36H40F2N6O2/c1-4-23-18-44(19-24(5-2)40-23)34-28-17-39-32(27-16-25(45)15-22-9-10-29(37)26(6-3)30(22)27)31(38)33(28)41-35(42-34)46-21-36(11-12-36)20-43-13-7-8-14-43/h3,9-10,15-17,23-24,40,45H,4-5,7-8,11-14,18-21H2,1-2H3
• InChIKey: VLGHXDUPLOPEGJ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	6.03
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-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171073282) is 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(CC)NC(CC)C5)nc(OCC5(CN6CCCC6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is VLGHXDUPLOPEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N6O2/c1-4-23-18-44(19-24(5-2)40-23)34-28-17-39-32(27-16-25(45)15-22-9-10-29(37)26(6-3)30(22)27)31(38)33(28)41-35(42-34)46-21-36(11-12-36)20-43-13-7-8-14-43/h3,9-10,15-17,23-24,40,45H,4-5,7-8,11-14,18-21H2,1-2H3.

What are the key properties of 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 626.75 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171073282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).