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

C21H22FN5O5 — CID 135934981

IUPAC4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1cc(C(=O)O)nc2c(-c3ccc(F)cc3O)nc(N3CCOCC3)nc12
InChIInChI=1S/C21H22FN5O5/c1-31-7-4-23-14-11-15(20(29)30)24-19-17(13-3-2-12(22)10-16(13)28)25-21(26-18(14)19)27-5-8-32-9-6-27/h2-3,10-11,28H,4-9H2,1H3,(H,23,24)(H,29,30)
InChIKeyXDJNSPIMOCRAHP-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.13
Rot. Bonds7

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

4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 135934981) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID135934981
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Name4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1cc(C(=O)O)nc2c(-c3ccc(F)cc3O)nc(N3CCOCC3)nc12
InChIInChI=1S/C21H22FN5O5/c1-31-7-4-23-14-11-15(20(29)30)24-19-17(13-3-2-12(22)10-16(13)28)25-21(26-18(14)19)27-5-8-32-9-6-27/h2-3,10-11,28H,4-9H2,1H3,(H,23,24)(H,29,30)
InChIKeyXDJNSPIMOCRAHP-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-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 135934981) is 4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is COCCNc1cc(C(=O)O)nc2c(-c3ccc(F)cc3O)nc(N3CCOCC3)nc12.
What is the InChIKey of 4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is XDJNSPIMOCRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5/c1-31-7-4-23-14-11-15(20(29)30)24-19-17(13-3-2-12(22)10-16(13)28)25-21(26-18(14)19)27-5-8-32-9-6-27/h2-3,10-11,28H,4-9H2,1H3,(H,23,24)(H,29,30).
What are the key properties of 4-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
4-(4-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-(4-fluoro-2-hydroxyphenyl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 135934981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).