(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C18H18FN7O — CID 122338611

IUPAC(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3ccncc3F)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C18H18FN7O/c1-13-22-16(10-17(23-13)26-5-4-21-12-26)24-6-8-25(9-7-24)18(27)14-2-3-20-11-15(14)19/h2-5,10-12H,6-9H2,1H3
InChIKeyXKBNPBMUIAVDBG-UHFFFAOYSA-N
MW367.39 g/mol
LogP1.47
Rot. Bonds3

About (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122338611) has the molecular formula C18H18FN7O and a molecular weight of 367.39 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122338611
Molecular FormulaC18H18FN7O
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3ccncc3F)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C18H18FN7O/c1-13-22-16(10-17(23-13)26-5-4-21-12-26)24-6-8-25(9-7-24)18(27)14-2-3-20-11-15(14)19/h2-5,10-12H,6-9H2,1H3
InChIKeyXKBNPBMUIAVDBG-UHFFFAOYSA-N
XLogP1.47
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-fluoro-4-pyridinyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340576
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338546
(2,5-dimethylphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699268
(2-bromophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 121073773
(4-chlorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699121
(3-fluorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700227
N-(3-fluoro-4-methylphenyl)-4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47000911
2-(2-fluorophenyl)-1-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122338526
(2,3-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699279
[4-(dimethylamino)phenyl]-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338510
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 50944512
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122338506

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122338611) is (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)c3ccncc3F)CC2)cc(-n2ccnc2)n1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is XKBNPBMUIAVDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O/c1-13-22-16(10-17(23-13)26-5-4-21-12-26)24-6-8-25(9-7-24)18(27)14-2-3-20-11-15(14)19/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 367.39 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122338611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).