(1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol

C29H32FN7O3 — CID 155233300

About (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol

(1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol (PubChem CID 155233300) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol.

Molecular Properties

• Compound Name: (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol
• PubChem CID: 155233300
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol
• SMILES: Cc1cccc2cncc(-c3ncc4c(N5CCNCC5)nc(OCCCN5C[C@@H]6C[C@@]5(O)CO6)nc4c3F)c12
• InChI: InChI=1S/C29H32FN7O3/c1-18-4-2-5-19-13-32-14-21(23(18)19)25-24(30)26-22(15-33-25)27(36-9-6-31-7-10-36)35-28(34-26)39-11-3-8-37-16-20-12-29(37,38)17-40-20/h2,4-5,13-15,20,31,38H,3,6-12,16-17H2,1H3/t20-,29+/m0/s1
• InChIKey: ADYUSAMQRIHVOO-AFJIDDCJSA-N
• XLogP: 2.66
• TPSA: 108.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol?

The IUPAC name of (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol (CID 155233300) is (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol.

What is the SMILES notation for (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol?

The canonical SMILES for (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol is Cc1cccc2cncc(-c3ncc4c(N5CCNCC5)nc(OCCCN5C[C@@H]6C[C@@]5(O)CO6)nc4c3F)c12.

What is the InChIKey of (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol?

The InChIKey is ADYUSAMQRIHVOO-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-18-4-2-5-19-13-32-14-21(23(18)19)25-24(30)26-22(15-33-25)27(36-9-6-31-7-10-36)35-28(34-26)39-11-3-8-37-16-20-12-29(37,38)17-40-20/h2,4-5,13-15,20,31,38H,3,6-12,16-17H2,1H3/t20-,29+/m0/s1.

What are the key properties of (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol?

(1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol has a molecular weight of 545.62 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-5-[3-[8-fluoro-7-(5-methylisoquinolin-4-yl)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxypropyl]-2-oxa-5-azabicyclo[2.2.1]heptan-4-ol is sourced from PubChem (CID 155233300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).