4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

C22H24FN5O5 — CID 46869514

IUPAC4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(CCO)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H24FN5O5/c1-27(4-7-29)17-11-16(21(31)32)24-20-18(13-2-3-15(23)14(10-13)12-30)25-22(26-19(17)20)28-5-8-33-9-6-28/h2-3,10-11,29-30H,4-9,12H2,1H3,(H,31,32)
InChIKeyQOECAUYLALIXQO-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.29
Rot. Bonds7

About 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869514) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869514
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(CCO)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H24FN5O5/c1-27(4-7-29)17-11-16(21(31)32)24-20-18(13-2-3-15(23)14(10-13)12-30)25-22(26-19(17)20)28-5-8-33-9-6-28/h2-3,10-11,29-30H,4-9,12H2,1H3,(H,31,32)
InChIKeyQOECAUYLALIXQO-UHFFFAOYSA-N
XLogP1.29
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869514) is 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is CN(CCO)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12.
What is the InChIKey of 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is QOECAUYLALIXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5/c1-27(4-7-29)17-11-16(21(31)32)24-20-18(13-2-3-15(23)14(10-13)12-30)25-22(26-19(17)20)28-5-8-33-9-6-28/h2-3,10-11,29-30H,4-9,12H2,1H3,(H,31,32).
What are the key properties of 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(hydroxymethyl)phenyl]-8-[2-hydroxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).