4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

C21H22FN5O5 — CID 135934967

IUPAC4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1cc(C(=O)O)nc2c(-c3cccc(F)c3O)nc(N3CCOCC3)nc12
InChIInChI=1S/C21H22FN5O5/c1-31-8-5-23-14-11-15(20(29)30)24-18-16(12-3-2-4-13(22)19(12)28)25-21(26-17(14)18)27-6-9-32-10-7-27/h2-4,11,28H,5-10H2,1H3,(H,23,24)(H,29,30)
InChIKeyFOUMYFSFMZYUNS-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.13
Rot. Bonds7

About 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 135934967) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID135934967
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Name4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1cc(C(=O)O)nc2c(-c3cccc(F)c3O)nc(N3CCOCC3)nc12
InChIInChI=1S/C21H22FN5O5/c1-31-8-5-23-14-11-15(20(29)30)24-18-16(12-3-2-4-13(22)19(12)28)25-21(26-17(14)18)27-6-9-32-10-7-27/h2-4,11,28H,5-10H2,1H3,(H,23,24)(H,29,30)
InChIKeyFOUMYFSFMZYUNS-UHFFFAOYSA-N
XLogP2.13
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 135934967) is 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is COCCNc1cc(C(=O)O)nc2c(-c3cccc(F)c3O)nc(N3CCOCC3)nc12.
What is the InChIKey of 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is FOUMYFSFMZYUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5/c1-31-8-5-23-14-11-15(20(29)30)24-18-16(12-3-2-4-13(22)19(12)28)25-21(26-17(14)18)27-6-9-32-10-7-27/h2-4,11,28H,5-10H2,1H3,(H,23,24)(H,29,30).
What are the key properties of 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 443.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 135934967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).