4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine

C31H30FN7O — CID 178000250

About 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine

4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine (PubChem CID 178000250) has the molecular formula C31H30FN7O and a molecular weight of 535.63 g/mol. Its IUPAC name is 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine.

Molecular Properties

• Compound Name: 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine
• PubChem CID: 178000250
• Molecular Formula: C31H30FN7O
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.25
• IUPAC Name: 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine
• SMILES: C#Cc1cccc2cc#cc(-c3ncc4c(N5CCN(N)CC5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C31H30FN7O/c1-2-21-7-3-8-22-9-4-10-23(25(21)22)27-26(32)28-24(19-34-27)29(37-15-17-39(33)18-16-37)36-30(35-28)40-20-31-11-5-13-38(31)14-6-12-31/h1,3,7-9,19H,5-6,11-18,20,33H2
• InChIKey: HZQLSFWQEIWTDY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine?

The IUPAC name of 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine (CID 178000250) is 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine.

What is the SMILES notation for 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine?

The canonical SMILES for 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine is C#Cc1cccc2cc#cc(-c3ncc4c(N5CCN(N)CC5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine?

The InChIKey is HZQLSFWQEIWTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O/c1-2-21-7-3-8-22-9-4-10-23(25(21)22)27-26(32)28-24(19-34-27)29(37-15-17-39(33)18-16-37)36-30(35-28)40-20-31-11-5-13-38(31)14-6-12-31/h1,3,7-9,19H,5-6,11-18,20,33H2.

What are the key properties of 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine?

4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine has a molecular weight of 535.63 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethynyl-2,3-didehydronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-amine is sourced from PubChem (CID 178000250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).