ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate

C37H39N5O5 — CID 67667485

About ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate

ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate (PubChem CID 67667485) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 67667485
• Molecular Formula: C37H39N5O5
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.30
• IUPAC Name: ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C23CC4CC(CC(C4)C2)C3)c2cc(C#Cc3cccc(OC)c3OC)cc(Cc3cnc(N)nc3N)c2c1=O
• InChI: InChI=1S/C37H39N5O5/c1-4-47-35(44)28-20-42(37-16-22-10-23(17-37)12-24(11-22)18-37)29-14-21(8-9-25-6-5-7-30(45-2)33(25)46-3)13-26(31(29)32(28)43)15-27-19-40-36(39)41-34(27)38/h5-7,13-14,19-20,22-24H,4,10-12,15-18H2,1-3H3,(H4,38,39,40,41)
• InChIKey: SHSCUQFNYFEEEG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate (CID 67667485) is ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C23CC4CC(CC(C4)C2)C3)c2cc(C#Cc3cccc(OC)c3OC)cc(Cc3cnc(N)nc3N)c2c1=O.

What is the InChIKey of ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate?

The InChIKey is SHSCUQFNYFEEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-4-47-35(44)28-20-42(37-16-22-10-23(17-37)12-24(11-22)18-37)29-14-21(8-9-25-6-5-7-30(45-2)33(25)46-3)13-26(31(29)32(28)43)15-27-19-40-36(39)41-34(27)38/h5-7,13-14,19-20,22-24H,4,10-12,15-18H2,1-3H3,(H4,38,39,40,41).

What are the key properties of ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate?

ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 633.75 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(1-adamantyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67667485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).