4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide

C22H21ClFN5O2 — CID 142874263

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C22H21ClFN5O2/c1-31-9-8-26-22(30)17-11-25-7-6-19(17)28-21-16(13-2-3-13)12-27-20(29-21)15-10-14(23)4-5-18(15)24/h4-7,10-13H,2-3,8-9H2,1H3,(H,26,30)(H,25,27,28,29)
InChIKeyNMFICCLUSFHZNK-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.33
Rot. Bonds8

About 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 142874263) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
PubChem CID142874263
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C22H21ClFN5O2/c1-31-9-8-26-22(30)17-11-25-7-6-19(17)28-21-16(13-2-3-13)12-27-20(29-21)15-10-14(23)4-5-18(15)24/h4-7,10-13H,2-3,8-9H2,1H3,(H,26,30)(H,25,27,28,29)
InChIKeyNMFICCLUSFHZNK-UHFFFAOYSA-N
XLogP4.33
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-oxopropyl)-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11950433
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-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 11952402
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-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 142874298
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-[2-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770369
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-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770445
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 58770378
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-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide (CID 142874263) is 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide is COCCNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C1CC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The InChIKey is NMFICCLUSFHZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-31-9-8-26-22(30)17-11-25-7-6-19(17)28-21-16(13-2-3-13)12-27-20(29-21)15-10-14(23)4-5-18(15)24/h4-7,10-13H,2-3,8-9H2,1H3,(H,26,30)(H,25,27,28,29).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 142874263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).