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

C27H26ClN5O5 — CID 67665756

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

5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 67665756) has the molecular formula C27H26ClN5O5 and a molecular weight of 535.99 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 67665756
• Molecular Formula: C27H26ClN5O5
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.16
• IUPAC Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CCn1cc(C(=O)O)c(=O)c2c(Cc3cnc(N)nc3N)cc(C#Cc3cccc(OC)c3OC)cc21.Cl
• InChI: InChI=1S/C27H25N5O5.ClH/c1-4-32-14-19(26(34)35)23(33)22-17(12-18-13-30-27(29)31-25(18)28)10-15(11-20(22)32)8-9-16-6-5-7-21(36-2)24(16)37-3;/h5-7,10-11,13-14H,4,12H2,1-3H3,(H,34,35)(H4,28,29,30,31);1H
• InChIKey: DFHKSNWUFPWATM-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	3.10
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 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 67665756) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride.

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

The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride is CCn1cc(C(=O)O)c(=O)c2c(Cc3cnc(N)nc3N)cc(C#Cc3cccc(OC)c3OC)cc21.Cl.

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

The InChIKey is DFHKSNWUFPWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5.ClH/c1-4-32-14-19(26(34)35)23(33)22-17(12-18-13-30-27(29)31-25(18)28)10-15(11-20(22)32)8-9-16-6-5-7-21(36-2)24(16)37-3;/h5-7,10-11,13-14H,4,12H2,1-3H3,(H,34,35)(H4,28,29,30,31);1H.

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

5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 535.99 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67665756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).