2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

C22H21FN6 — CID 44779455

IUPAC2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1ccnc(N2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C22H21FN6/c23-18-5-3-4-17(14-18)16-28-10-12-29(13-11-28)22-26-9-7-21(27-22)19(15-24)20-6-1-2-8-25-20/h1-9,14,19H,10-13,16H2
InChIKeyOGSGYMROCHYIAT-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.99
Rot. Bonds5

About 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (PubChem CID 44779455) has the molecular formula C22H21FN6 and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
PubChem CID44779455
Molecular FormulaC22H21FN6
Molecular Weight388.45 g/mol
Exact Mass388.18
IUPAC Name2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESN#CC(c1ccccn1)c1ccnc(N2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C22H21FN6/c23-18-5-3-4-17(14-18)16-28-10-12-29(13-11-28)22-26-9-7-21(27-22)19(15-24)20-6-1-2-8-25-20/h1-9,14,19H,10-13,16H2
InChIKeyOGSGYMROCHYIAT-UHFFFAOYSA-N
XLogP2.99
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (CID 44779455) is 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is N#CC(c1ccccn1)c1ccnc(N2CCN(Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The InChIKey is OGSGYMROCHYIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6/c23-18-5-3-4-17(14-18)16-28-10-12-29(13-11-28)22-26-9-7-21(27-22)19(15-24)20-6-1-2-8-25-20/h1-9,14,19H,10-13,16H2.
What are the key properties of 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile has a molecular weight of 388.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 44779455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).