2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C30H39FN6O3 — CID 155124677

About 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 155124677) has the molecular formula C30H39FN6O3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 155124677
• Molecular Formula: C30H39FN6O3
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.31
• IUPAC Name: 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: COCOc1cc(N2CCc3c(nc(OCCN4CCC[C@@H](F)C4)nc3N3CCNCC3)C2)c2ccccc2c1
• InChI: InChI=1S/C30H39FN6O3/c1-38-21-40-24-17-22-5-2-3-7-25(22)28(18-24)37-12-8-26-27(20-37)33-30(34-29(26)36-13-9-32-10-14-36)39-16-15-35-11-4-6-23(31)19-35/h2-3,5,7,17-18,23,32H,4,6,8-16,19-21H2,1H3/t23-/m1/s1
• InChIKey: OEVWTKPNRDLFSP-HSZRJFAPSA-N
• XLogP: 3.40
• TPSA: 75.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 155124677) is 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is COCOc1cc(N2CCc3c(nc(OCCN4CCC[C@@H](F)C4)nc3N3CCNCC3)C2)c2ccccc2c1.

What is the InChIKey of 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is OEVWTKPNRDLFSP-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-38-21-40-24-17-22-5-2-3-7-25(22)28(18-24)37-12-8-26-27(20-37)33-30(34-29(26)36-13-9-32-10-14-36)39-16-15-35-11-4-6-23(31)19-35/h2-3,5,7,17-18,23,32H,4,6,8-16,19-21H2,1H3/t23-/m1/s1.

What are the key properties of 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 550.68 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 155124677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).