4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide

C21H24N6O — CID 44563109

IUPAC4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nccc(-c3cnc(C4CC4)n3C(C)C)n2)cc1
InChIInChI=1S/C21H24N6O/c1-13(2)27-18(12-24-19(27)14-4-5-14)17-10-11-23-21(26-17)25-16-8-6-15(7-9-16)20(28)22-3/h6-14H,4-5H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeyMNGXBJAUUYRGET-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.90
Rot. Bonds6

About 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 44563109) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID44563109
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nccc(-c3cnc(C4CC4)n3C(C)C)n2)cc1
InChIInChI=1S/C21H24N6O/c1-13(2)27-18(12-24-19(27)14-4-5-14)17-10-11-23-21(26-17)25-16-8-6-15(7-9-16)20(28)22-3/h6-14H,4-5H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeyMNGXBJAUUYRGET-UHFFFAOYSA-N
XLogP3.90
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Defactinib
CID 25117126
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
6-cyclopropyl-N-[4-fluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548285
6-cyclopropyl-N-[5-fluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548376
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563111
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
CID 6539313
Takeda103A
CID 11155477
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
2-(2-aminopyrimidin-4-yl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585193
2-(2-aminopyrimidin-4-yl)-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585200

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 44563109) is 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2nccc(-c3cnc(C4CC4)n3C(C)C)n2)cc1.
What is the InChIKey of 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is MNGXBJAUUYRGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13(2)27-18(12-24-19(27)14-4-5-14)17-10-11-23-21(26-17)25-16-8-6-15(7-9-16)20(28)22-3/h6-14H,4-5H2,1-3H3,(H,22,28)(H,23,25,26).
What are the key properties of 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 376.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyclopropyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 44563109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).