4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide

C20H17ClFN5O3 — CID 142874298

IUPAC4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1cnccc1N1COc2cnc(-c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C20H17ClFN5O3/c1-29-7-6-24-20(28)14-9-23-5-4-16(14)27-11-30-17-10-25-18(26-19(17)27)13-8-12(21)2-3-15(13)22/h2-5,8-10H,6-7,11H2,1H3,(H,24,28)
InChIKeyJGFJGUMKVWVFNV-UHFFFAOYSA-N
MW429.84 g/mol
LogP3.20
Rot. Bonds6

About 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide

4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 142874298) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide
PubChem CID142874298
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1cnccc1N1COc2cnc(-c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C20H17ClFN5O3/c1-29-7-6-24-20(28)14-9-23-5-4-16(14)27-11-30-17-10-25-18(26-19(17)27)13-8-12(21)2-3-15(13)22/h2-5,8-10H,6-7,11H2,1H3,(H,24,28)
InChIKeyJGFJGUMKVWVFNV-UHFFFAOYSA-N
XLogP3.20
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 142874263
N-(3-amino-3-oxopropyl)-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11950433
4-amino-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 81235993
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 11952402
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
CID 58770371
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethylamino]ethyl]pyridine-3-carboxamide
CID 58770418
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide
CID 58770363
N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 58770374
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770445
4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
CID 142874305
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-[2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 58770468
N-[5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 58770380

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide (CID 142874298) is 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide is COCCNC(=O)c1cnccc1N1COc2cnc(-c3cc(Cl)ccc3F)nc21.
What is the InChIKey of 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The InChIKey is JGFJGUMKVWVFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-29-7-6-24-20(28)14-9-23-5-4-16(14)27-11-30-17-10-25-18(26-19(17)27)13-8-12(21)2-3-15(13)22/h2-5,8-10H,6-7,11H2,1H3,(H,24,28).
What are the key properties of 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?
4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 429.84 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 142874298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).