2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide

C23H23FN6O2 — CID 144602516

IUPAC2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide
SMILES[H]/N=C/c1cc(Nc2nc(-c3cc(OCC(=O)NC4CC4)ccc3F)ncc2C)ccc1N
InChIInChI=1S/C23H23FN6O2/c1-13-11-27-23(30-22(13)29-16-4-7-20(26)14(8-16)10-25)18-9-17(5-6-19(18)24)32-12-21(31)28-15-2-3-15/h4-11,15,25H,2-3,12,26H2,1H3,(H,28,31)(H,27,29,30)/b25-10+
InChIKeyAIHXOMSRTUXZJE-KIBLKLHPSA-N
MW434.48 g/mol
LogP3.57
Rot. Bonds8

About 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide

2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide (PubChem CID 144602516) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide
PubChem CID144602516
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide
SMILES[H]/N=C/c1cc(Nc2nc(-c3cc(OCC(=O)NC4CC4)ccc3F)ncc2C)ccc1N
InChIInChI=1S/C23H23FN6O2/c1-13-11-27-23(30-22(13)29-16-4-7-20(26)14(8-16)10-25)18-9-17(5-6-19(18)24)32-12-21(31)28-15-2-3-15/h4-11,15,25H,2-3,12,26H2,1H3,(H,28,31)(H,27,29,30)/b25-10+
InChIKeyAIHXOMSRTUXZJE-KIBLKLHPSA-N
XLogP3.57
TPSA126.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-5-fluorophenoxy]-N-cyclopropylacetamide
CID 153205189
N-cyclopropyl-2-[3-fluoro-5-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenoxy]acetamide
CID 90095583
N-cyclohexyl-2-(3,4-difluorophenoxy)acetamide
CID 78767908
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide
CID 163851251
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenoxy)acetamide;hydrochloride
CID 119476502
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 144945034
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123207522
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
CID 145220390
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123151554
N-cyclopropyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78759925

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide (CID 144602516) is 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide is [H]/N=C/c1cc(Nc2nc(-c3cc(OCC(=O)NC4CC4)ccc3F)ncc2C)ccc1N.
What is the InChIKey of 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide?
The InChIKey is AIHXOMSRTUXZJE-KIBLKLHPSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-13-11-27-23(30-22(13)29-16-4-7-20(26)14(8-16)10-25)18-9-17(5-6-19(18)24)32-12-21(31)28-15-2-3-15/h4-11,15,25H,2-3,12,26H2,1H3,(H,28,31)(H,27,29,30)/b25-10+.
What are the key properties of 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide?
2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide has a molecular weight of 434.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 144602516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).