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

C20H22F2N6O — CID 44563177

IUPAC2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C20H22F2N6O/c1-11(2)28-12(3)23-10-17(28)18-16(22)9-24-20(26-18)25-13-6-7-14(15(21)8-13)19(29)27(4)5/h6-11H,1-5H3,(H,24,25,26)
InChIKeyTYRDCYYKRYFRKP-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.95
Rot. Bonds5

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

2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 44563177) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID44563177
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C20H22F2N6O/c1-11(2)28-12(3)23-10-17(28)18-16(22)9-24-20(26-18)25-13-6-7-14(15(21)8-13)19(29)27(4)5/h6-11H,1-5H3,(H,24,25,26)
InChIKeyTYRDCYYKRYFRKP-UHFFFAOYSA-N
XLogP3.95
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Nilotinib
CID 644241
Defactinib
CID 25117126
Radotinib
CID 16063245
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
Nilotinib Hydrochloride Anhydrous
CID 16006490
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
Purfalcamine
CID 24762166
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
CID 6539313
Takeda103A
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

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]-N,N-dimethylbenzamide?
The IUPAC name of 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (CID 44563177) is 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)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]-N,N-dimethylbenzamide?
The InChIKey is TYRDCYYKRYFRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-11(2)28-12(3)23-10-17(28)18-16(22)9-24-20(26-18)25-13-6-7-14(15(21)8-13)19(29)27(4)5/h6-11H,1-5H3,(H,24,25,26).
What are the key properties of 2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 400.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 44563177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).