2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine

C20H27FN6O2 — CID 175976419

About 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine (PubChem CID 175976419) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
• PubChem CID: 175976419
• Molecular Formula: C20H27FN6O2
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.22
• IUPAC Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
• SMILES: COc1nccc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCNCC3)c12
• InChI: InChI=1S/C20H27FN6O2/c1-28-18-16-15(3-5-23-18)24-19(25-17(16)26-9-6-22-7-10-26)29-13-20-4-2-8-27(20)12-14(21)11-20/h3,5,14,22H,2,4,6-13H2,1H3/t14-,20+/m1/s1
• InChIKey: TZYSKCYGMPYVGK-VLIAUNLRSA-N
• XLogP: 1.40
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

The IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine (CID 175976419) is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine is COc1nccc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCNCC3)c12.

What is the InChIKey of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

The InChIKey is TZYSKCYGMPYVGK-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-28-18-16-15(3-5-23-18)24-19(25-17(16)26-9-6-22-7-10-26)29-13-20-4-2-8-27(20)12-14(21)11-20/h3,5,14,22H,2,4,6-13H2,1H3/t14-,20+/m1/s1.

What are the key properties of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine has a molecular weight of 402.47 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 175976419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).