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

C27H25N5O5 — CID 57013289

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

7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 57013289) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 57013289
• Molecular Formula: C27H25N5O5
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2ccc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)cc21
• InChI: InChI=1S/C27H25N5O5/c1-4-32-14-20(26(34)35)23(33)19-8-6-15(11-21(19)32)5-7-17-9-16(12-22(36-2)24(17)37-3)10-18-13-30-27(29)31-25(18)28/h6,8-9,11-14H,4,10H2,1-3H3,(H,34,35)(H4,28,29,30,31)
• InChIKey: AYQUOGVDHBIWEM-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 57013289) is 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2ccc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)cc21.

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

The InChIKey is AYQUOGVDHBIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-4-32-14-20(26(34)35)23(33)19-8-6-15(11-21(19)32)5-7-17-9-16(12-22(36-2)24(17)37-3)10-18-13-30-27(29)31-25(18)28/h6,8-9,11-14H,4,10H2,1-3H3,(H,34,35)(H4,28,29,30,31).

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

7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57013289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).