2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

C22H19FN6O — CID 118735340

IUPAC2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H19FN6O/c23-17-6-4-16(5-7-17)21(30)28-11-13-29(14-12-28)22-26-10-8-20(27-22)18(15-24)19-3-1-2-9-25-19/h1-10,18H,11-14H2
InChIKeyOWFBVOZEDYNUHD-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.63
Rot. Bonds4

About 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (PubChem CID 118735340) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
PubChem CID118735340
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H19FN6O/c23-17-6-4-16(5-7-17)21(30)28-11-13-29(14-12-28)22-26-10-8-20(27-22)18(15-24)19-3-1-2-9-25-19/h1-10,18H,11-14H2
InChIKeyOWFBVOZEDYNUHD-UHFFFAOYSA-N
XLogP2.63
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (CID 118735340) is 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is N#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The InChIKey is OWFBVOZEDYNUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c23-17-6-4-16(5-7-17)21(30)28-11-13-29(14-12-28)22-26-10-8-20(27-22)18(15-24)19-3-1-2-9-25-19/h1-10,18H,11-14H2.
What are the key properties of 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile has a molecular weight of 402.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 118735340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).