1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C23H27F2N7O — CID 11396903

IUPAC1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2F)CC1
InChIInChI=1S/C23H27F2N7O/c1-14(2)32-15(3)26-13-21(32)22-19(25)12-27-23(29-22)28-17-5-6-20(18(24)11-17)31-9-7-30(8-10-31)16(4)33/h5-6,11-14H,7-10H2,1-4H3,(H,27,28,29)
InChIKeyVYHHCAUUKBTOCJ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 11396903) has the molecular formula C23H27F2N7O and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID11396903
Molecular FormulaC23H27F2N7O
Molecular Weight455.51 g/mol
Exact Mass455.22
IUPAC Name1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2F)CC1
InChIInChI=1S/C23H27F2N7O/c1-14(2)32-15(3)26-13-21(32)22-19(25)12-27-23(29-22)28-17-5-6-20(18(24)11-17)31-9-7-30(8-10-31)16(4)33/h5-6,11-14H,7-10H2,1-4H3,(H,27,28,29)
InChIKeyVYHHCAUUKBTOCJ-UHFFFAOYSA-N
XLogP3.92
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334
5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 68687886
lithium;2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid;hydride
CID 173083328
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 67037200
5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 159560710
6-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
CID 68974270
5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 165158049
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155546039
N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 123533437

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 11396903) is 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is VYHHCAUUKBTOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O/c1-14(2)32-15(3)26-13-21(32)22-19(25)12-27-23(29-22)28-17-5-6-20(18(24)11-17)31-9-7-30(8-10-31)16(4)33/h5-6,11-14H,7-10H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 455.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11396903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).