3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

C16H18FN7 — CID 133419744

IUPAC3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCCc1ncnc(N2CCN(c3nccnc3C#N)CC2C)c1F
InChIInChI=1S/C16H18FN7/c1-3-12-14(17)16(22-10-21-12)24-7-6-23(9-11(24)2)15-13(8-18)19-4-5-20-15/h4-5,10-11H,3,6-7,9H2,1-2H3
InChIKeyPNUZJFIGTITPFV-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.55
Rot. Bonds3

About 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 133419744) has the molecular formula C16H18FN7 and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID133419744
Molecular FormulaC16H18FN7
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCCc1ncnc(N2CCN(c3nccnc3C#N)CC2C)c1F
InChIInChI=1S/C16H18FN7/c1-3-12-14(17)16(22-10-21-12)24-7-6-23(9-11(24)2)15-13(8-18)19-4-5-20-15/h4-5,10-11H,3,6-7,9H2,1-2H3
InChIKeyPNUZJFIGTITPFV-UHFFFAOYSA-N
XLogP1.55
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 97094547
4-(6-ethyl-5-fluoropyrimidin-4-yl)morpholine-2-carbonitrile
CID 103880094
3-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 136517014
3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrazine-2-carbonitrile
CID 79091673
3-[3-(aminomethyl)-4-methylpiperidin-1-yl]pyrazine-2-carbonitrile
CID 114961799
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
CID 155798340
3-(4-propan-2-ylpiperidin-1-yl)pyrazine-2-carbonitrile
CID 59598857
3-[(3R)-3-methyl-4-(3-oxo-3-phenylpropyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 124616217
4-ethyl-5-fluoro-6-[3-(2-methylpropyl)piperidin-1-yl]pyrimidine
CID 133420014
4-ethyl-5-fluoro-6-[4-[(6-methoxy-3-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyrimidine
CID 163350251
3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 97029792
3-[4-(1-cyanopropyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 63343981

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (CID 133419744) is 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is CCc1ncnc(N2CCN(c3nccnc3C#N)CC2C)c1F.
What is the InChIKey of 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is PNUZJFIGTITPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7/c1-3-12-14(17)16(22-10-21-12)24-7-6-23(9-11(24)2)15-13(8-18)19-4-5-20-15/h4-5,10-11H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 327.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133419744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).