4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine

C17H17BrFN7 — CID 166601791

IUPAC4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
SMILESCc1ccn(-c2cc(N3CCN(c4ncc(Br)cc4F)CC3)ncn2)n1
InChIInChI=1S/C17H17BrFN7/c1-12-2-3-26(23-12)16-9-15(21-11-22-16)24-4-6-25(7-5-24)17-14(19)8-13(18)10-20-17/h2-3,8-11H,4-7H2,1H3
InChIKeyVQPQXGRLEQUFFO-UHFFFAOYSA-N
MW418.27 g/mol
LogP2.59
Rot. Bonds3

About 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine

4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine (PubChem CID 166601791) has the molecular formula C17H17BrFN7 and a molecular weight of 418.27 g/mol. Its IUPAC name is 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
PubChem CID166601791
Molecular FormulaC17H17BrFN7
Molecular Weight418.27 g/mol
Exact Mass417.07
IUPAC Name4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
SMILESCc1ccn(-c2cc(N3CCN(c4ncc(Br)cc4F)CC3)ncn2)n1
InChIInChI=1S/C17H17BrFN7/c1-12-2-3-26(23-12)16-9-15(21-11-22-16)24-4-6-25(7-5-24)17-14(19)8-13(18)10-20-17/h2-3,8-11H,4-7H2,1H3
InChIKeyVQPQXGRLEQUFFO-UHFFFAOYSA-N
XLogP2.59
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 166601581
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 165433622
2-methyl-6-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine
CID 166601576
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 165434251
4-(3-methylpyrazol-1-yl)-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 166601638
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
1-(5-bromo-3-fluoro-2-pyridinyl)azepane
CID 104918629
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920406
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thieno[3,2-c]pyridine
CID 166601898
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 166601695
N-(2,6-difluorophenyl)-4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122344725

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
The IUPAC name of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine (CID 166601791) is 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine is Cc1ccn(-c2cc(N3CCN(c4ncc(Br)cc4F)CC3)ncn2)n1.
What is the InChIKey of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
The InChIKey is VQPQXGRLEQUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN7/c1-12-2-3-26(23-12)16-9-15(21-11-22-16)24-4-6-25(7-5-24)17-14(19)8-13(18)10-20-17/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine has a molecular weight of 418.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine is sourced from PubChem (CID 166601791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).