1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine

C25H31N7 — CID 119052395

IUPAC1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine
SMILESc1ccc(N2CCN(Cc3ccncc3CN3CCN(c4ccccn4)CC3)CC2)nc1
InChIInChI=1S/C25H31N7/c1-3-8-27-24(5-1)31-15-11-29(12-16-31)20-22-7-10-26-19-23(22)21-30-13-17-32(18-14-30)25-6-2-4-9-28-25/h1-10,19H,11-18,20-21H2
InChIKeyXBKUVPCCKHYNDN-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.52
Rot. Bonds6

About 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine

1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine (PubChem CID 119052395) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine
PubChem CID119052395
Molecular FormulaC25H31N7
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC Name1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine
SMILESc1ccc(N2CCN(Cc3ccncc3CN3CCN(c4ccccn4)CC3)CC2)nc1
InChIInChI=1S/C25H31N7/c1-3-8-27-24(5-1)31-15-11-29(12-16-31)20-22-7-10-26-19-23(22)21-30-13-17-32(18-14-30)25-6-2-4-9-28-25/h1-10,19H,11-18,20-21H2
InChIKeyXBKUVPCCKHYNDN-UHFFFAOYSA-N
XLogP2.52
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine (CID 119052395) is 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine is c1ccc(N2CCN(Cc3ccncc3CN3CCN(c4ccccn4)CC3)CC2)nc1.
What is the InChIKey of 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine?
The InChIKey is XBKUVPCCKHYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7/c1-3-8-27-24(5-1)31-15-11-29(12-16-31)20-22-7-10-26-19-23(22)21-30-13-17-32(18-14-30)25-6-2-4-9-28-25/h1-10,19H,11-18,20-21H2.
What are the key properties of 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine?
1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine has a molecular weight of 429.57 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-4-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 119052395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).