3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile

C19H28N6O2 — CID 53189245

IUPAC3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile
SMILESCOc1nccc(N2CCC(CC(=O)N3CCN(CCC#N)CC3)CC2)n1
InChIInChI=1S/C19H28N6O2/c1-27-19-21-7-3-17(22-19)24-9-4-16(5-10-24)15-18(26)25-13-11-23(12-14-25)8-2-6-20/h3,7,16H,2,4-5,8-15H2,1H3
InChIKeyBNHPUAIPKZANMP-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.15
Rot. Bonds6

About 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile

3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile (PubChem CID 53189245) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile
PubChem CID53189245
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile
SMILESCOc1nccc(N2CCC(CC(=O)N3CCN(CCC#N)CC3)CC2)n1
InChIInChI=1S/C19H28N6O2/c1-27-19-21-7-3-17(22-19)24-9-4-16(5-10-24)15-18(26)25-13-11-23(12-14-25)8-2-6-20/h3,7,16H,2,4-5,8-15H2,1H3
InChIKeyBNHPUAIPKZANMP-UHFFFAOYSA-N
XLogP1.15
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile (CID 53189245) is 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile is COc1nccc(N2CCC(CC(=O)N3CCN(CCC#N)CC3)CC2)n1.
What is the InChIKey of 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile?
The InChIKey is BNHPUAIPKZANMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-27-19-21-7-3-17(22-19)24-9-4-16(5-10-24)15-18(26)25-13-11-23(12-14-25)8-2-6-20/h3,7,16H,2,4-5,8-15H2,1H3.
What are the key properties of 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile?
3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile has a molecular weight of 372.47 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 53189245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).