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

C21H22FN5O4 — CID 46869513

IUPAC8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C21H22FN5O4/c1-26(2)16-10-15(20(29)30)23-19-17(12-3-4-14(22)13(9-12)11-28)24-21(25-18(16)19)27-5-7-31-8-6-27/h3-4,9-10,28H,5-8,11H2,1-2H3,(H,29,30)
InChIKeyLSBIRRSIZKEUFI-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.92
Rot. Bonds5

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

8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869513) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869513
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C21H22FN5O4/c1-26(2)16-10-15(20(29)30)23-19-17(12-3-4-14(22)13(9-12)11-28)24-21(25-18(16)19)27-5-7-31-8-6-27/h3-4,9-10,28H,5-8,11H2,1-2H3,(H,29,30)
InChIKeyLSBIRRSIZKEUFI-UHFFFAOYSA-N
XLogP1.92
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869513) is 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is CN(C)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12.
What is the InChIKey of 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is LSBIRRSIZKEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-26(2)16-10-15(20(29)30)23-19-17(12-3-4-14(22)13(9-12)11-28)24-21(25-18(16)19)27-5-7-31-8-6-27/h3-4,9-10,28H,5-8,11H2,1-2H3,(H,29,30).
What are the key properties of 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).