2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol

C27H31FN4O3 — CID 46072530

About 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol

2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol (PubChem CID 46072530) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol
• PubChem CID: 46072530
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol
• SMILES: COc1cccc(CN2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)c1O
• InChI: InChI=1S/C27H31FN4O3/c1-18-10-14-32(15-11-18)27-29-22-12-13-31(16-19-6-5-9-24(34-2)25(19)33)17-20(22)26(30-27)35-23-8-4-3-7-21(23)28/h3-9,18,33H,10-17H2,1-2H3
• InChIKey: CYBWRYJESVXOIF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol?

The IUPAC name of 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol (CID 46072530) is 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol.

What is the SMILES notation for 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol?

The canonical SMILES for 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol is COc1cccc(CN2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)c1O.

What is the InChIKey of 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol?

The InChIKey is CYBWRYJESVXOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-18-10-14-32(15-11-18)27-29-22-12-13-31(16-19-6-5-9-24(34-2)25(19)33)17-20(22)26(30-27)35-23-8-4-3-7-21(23)28/h3-9,18,33H,10-17H2,1-2H3.

What are the key properties of 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol?

2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol has a molecular weight of 478.57 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 46072530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).