4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

C22H23F2N5O4 — CID 46869697

IUPAC4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCN(C)c1cc(C(=O)O)nc2c(-c3cc(F)cc(F)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H23F2N5O4/c1-28(3-6-32-2)17-12-16(21(30)31)25-20-18(13-9-14(23)11-15(24)10-13)26-22(27-19(17)20)29-4-7-33-8-5-29/h9-12H,3-8H2,1-2H3,(H,30,31)
InChIKeyVITMUQRGGZJLFW-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.59
Rot. Bonds7

About 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869697) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869697
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCN(C)c1cc(C(=O)O)nc2c(-c3cc(F)cc(F)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H23F2N5O4/c1-28(3-6-32-2)17-12-16(21(30)31)25-20-18(13-9-14(23)11-15(24)10-13)26-22(27-19(17)20)29-4-7-33-8-5-29/h9-12H,3-8H2,1-2H3,(H,30,31)
InChIKeyVITMUQRGGZJLFW-UHFFFAOYSA-N
XLogP2.59
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869697) is 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is COCCN(C)c1cc(C(=O)O)nc2c(-c3cc(F)cc(F)c3)nc(N3CCOCC3)nc12.
What is the InChIKey of 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is VITMUQRGGZJLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-28(3-6-32-2)17-12-16(21(30)31)25-20-18(13-9-14(23)11-15(24)10-13)26-22(27-19(17)20)29-4-7-33-8-5-29/h9-12H,3-8H2,1-2H3,(H,30,31).
What are the key properties of 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 459.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).