2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine

C33H36FN5O — CID 176968399

About 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine

2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine (PubChem CID 176968399) has the molecular formula C33H36FN5O and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
• PubChem CID: 176968399
• Molecular Formula: C33H36FN5O
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.29
• IUPAC Name: 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)C5)nc(OC5CCN(CC)CC5)nc4c3C)c12
• InChI: InChI=1S/C33H36FN5O/c1-5-25-28(34)13-12-23-10-7-11-26(29(23)25)30-22(4)31-27(19-35-30)32(39-16-8-9-21(3)20-39)37-33(36-31)40-24-14-17-38(6-2)18-15-24/h1,7,10-13,19,21,24H,6,8-9,14-18,20H2,2-4H3
• InChIKey: HSHVOONYXZMNCQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine?

The IUPAC name of 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine (CID 176968399) is 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)C5)nc(OC5CCN(CC)CC5)nc4c3C)c12.

What is the InChIKey of 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine?

The InChIKey is HSHVOONYXZMNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O/c1-5-25-28(34)13-12-23-10-7-11-26(29(23)25)30-22(4)31-27(19-35-30)32(39-16-8-9-21(3)20-39)37-33(36-31)40-24-14-17-38(6-2)18-15-24/h1,7,10-13,19,21,24H,6,8-9,14-18,20H2,2-4H3.

What are the key properties of 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine?

2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 537.68 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176968399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).