3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

C20H24FN7 — CID 171327245

IUPAC3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2nccc(N3CCN(c4cc(F)cc(C#N)c4)CC3)n2)CC1
InChIInChI=1S/C20H24FN7/c1-25-4-6-28(7-5-25)20-23-3-2-19(24-20)27-10-8-26(9-11-27)18-13-16(15-22)12-17(21)14-18/h2-3,12-14H,4-11H2,1H3
InChIKeyBDNWJGVFWNAKNV-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.57
Rot. Bonds3

About 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (PubChem CID 171327245) has the molecular formula C20H24FN7 and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
PubChem CID171327245
Molecular FormulaC20H24FN7
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2nccc(N3CCN(c4cc(F)cc(C#N)c4)CC3)n2)CC1
InChIInChI=1S/C20H24FN7/c1-25-4-6-28(7-5-25)20-23-3-2-19(24-20)27-10-8-26(9-11-27)18-13-16(15-22)12-17(21)14-18/h2-3,12-14H,4-11H2,1H3
InChIKeyBDNWJGVFWNAKNV-UHFFFAOYSA-N
XLogP1.57
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Fanotaprim
CID 134812633
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
2-Chloro-5-fluoro-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 1911255
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
4-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 25130235
Bisanilinopyrimidine, 6g
CID 70702138
5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
CXCR4 antagonist 6
CID 138501464
CXCR4 antagonist 5
CID 138501621
4-[[4-(2,6-Difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510843
2-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 750803

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (CID 171327245) is 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is CN1CCN(c2nccc(N3CCN(c4cc(F)cc(C#N)c4)CC3)n2)CC1.
What is the InChIKey of 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The InChIKey is BDNWJGVFWNAKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7/c1-25-4-6-28(7-5-25)20-23-3-2-19(24-20)27-10-8-26(9-11-27)18-13-16(15-22)12-17(21)14-18/h2-3,12-14H,4-11H2,1H3.
What are the key properties of 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile has a molecular weight of 381.46 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171327245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).