[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone

C22H23F4N7O2 — CID 25177034

IUPAC[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)ncc2F)n1C
InChIInChI=1S/C22H23F4N7O2/c1-13-27-12-17(32(13)3)19-16(23)11-28-21(30-19)29-14-4-5-15(18(10-14)35-22(24,25)26)20(34)33-8-6-31(2)7-9-33/h4-5,10-12H,6-9H2,1-3H3,(H,28,29,30)
InChIKeyJEKFJEJMPWAYEX-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.35
Rot. Bonds5

About [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 25177034) has the molecular formula C22H23F4N7O2 and a molecular weight of 493.47 g/mol. Its IUPAC name is [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID25177034
Molecular FormulaC22H23F4N7O2
Molecular Weight493.47 g/mol
Exact Mass493.18
IUPAC Name[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)ncc2F)n1C
InChIInChI=1S/C22H23F4N7O2/c1-13-27-12-17(32(13)3)19-16(23)11-28-21(30-19)29-14-4-5-15(18(10-14)35-22(24,25)26)20(34)33-8-6-31(2)7-9-33/h4-5,10-12H,6-9H2,1-3H3,(H,28,29,30)
InChIKeyJEKFJEJMPWAYEX-UHFFFAOYSA-N
XLogP3.35
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 25177034) is [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)ncc2F)n1C.
What is the InChIKey of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JEKFJEJMPWAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7O2/c1-13-27-12-17(32(13)3)19-16(23)11-28-21(30-19)29-14-4-5-15(18(10-14)35-22(24,25)26)20(34)33-8-6-31(2)7-9-33/h4-5,10-12H,6-9H2,1-3H3,(H,28,29,30).
What are the key properties of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 493.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 25177034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).