2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

C18H18F2N6O — CID 44563146

IUPAC2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2nc(Nc3ccc(C(N)=O)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C18H18F2N6O/c1-9(2)26-10(3)22-8-15(26)16-14(20)7-23-18(25-16)24-11-4-5-12(17(21)27)13(19)6-11/h4-9H,1-3H3,(H2,21,27)(H,23,24,25)
InChIKeyWIDBHTRKXQCNBH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.35
Rot. Bonds5

About 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 44563146) has the molecular formula C18H18F2N6O and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID44563146
Molecular FormulaC18H18F2N6O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2nc(Nc3ccc(C(N)=O)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C18H18F2N6O/c1-9(2)26-10(3)22-8-15(26)16-14(20)7-23-18(25-16)24-11-4-5-12(17(21)27)13(19)6-11/h4-9H,1-3H3,(H2,21,27)(H,23,24,25)
InChIKeyWIDBHTRKXQCNBH-UHFFFAOYSA-N
XLogP3.35
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Nilotinib
CID 644241
Defactinib
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CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
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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
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Purfalcamine
CID 24762166
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
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CID 11155477
(R)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-(3-(dimethylamino)pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11642023
(S)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-(3-(dimethylamino)pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 16109037
Aminopyrimidine amide urea, 23a
CID 16118603

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 44563146) is 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is Cc1ncc(-c2nc(Nc3ccc(C(N)=O)c(F)c3)ncc2F)n1C(C)C.
What is the InChIKey of 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WIDBHTRKXQCNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O/c1-9(2)26-10(3)22-8-15(26)16-14(20)7-23-18(25-16)24-11-4-5-12(17(21)27)13(19)6-11/h4-9H,1-3H3,(H2,21,27)(H,23,24,25).
What are the key properties of 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 372.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 44563146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).